7879
  -OEChem-04182420432D

120118  0     0  0  0  0  0  0999 V2000
   15.8754    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
   16.1254    3.9030    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   16.9914    4.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2594    3.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8574    3.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3933    3.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6254    4.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6254    3.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7235    4.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5273    3.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5895    3.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6613    3.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4555    4.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7953    3.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3215    3.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9292    3.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1876    4.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    3.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0536    3.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    3.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9196    4.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    3.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7856    3.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    3.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6517    4.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    3.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5177    3.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    3.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3837    4.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    3.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2497    3.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1158    4.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9818    3.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8478    4.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7139    3.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3899    4.8779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5929    4.8779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8608    2.9280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6579    2.9280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4589    3.4280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2560    3.4280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7919    4.3779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9948    4.3779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1623    5.0790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3154    5.3059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0885    4.4590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0885    2.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9354    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1623    3.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1220    4.8779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3249    4.8779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1288    2.9280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9258    2.9280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1910    3.4280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9880    3.4280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0598    4.3779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2628    4.3779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8540    4.8779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0570    4.8779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3967    2.9280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1938    2.9280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9230    3.4280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7201    3.4280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3278    4.3779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5307    4.3779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5861    4.8779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7890    4.8779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6647    2.9280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4617    2.9280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6551    3.4280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4521    3.4280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5957    4.3779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7987    4.3779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3182    4.8779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5211    4.8779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9326    2.9280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7297    2.9280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3871    3.4280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1842    3.4280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8637    4.3779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0666    4.3779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0502    4.8779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2531    4.8779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2006    2.9280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976    2.9280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1192    3.4280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.9162    3.4280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316    4.3779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3346    4.3779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.7823    4.8779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.9852    4.8779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685    2.9280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    2.9280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.8512    3.4280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.6483    3.4280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    4.3779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    4.3779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.5143    4.8779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.7172    4.8779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    2.9280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    2.9280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.5833    3.4280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.3803    3.4280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    4.3779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    4.3779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.2464    4.8779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.4493    4.8779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    2.9280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    2.9280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.4038    3.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   32.2508    3.5930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   32.0238    4.4399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    4.4399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    3.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3 41  1  0  0  0  0
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  4  6  1  0  0  0  0
  4 43  1  0  0  0  0
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  8 54  1  0  0  0  0
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  9 56  1  0  0  0  0
 10 12  1  0  0  0  0
 10 57  1  0  0  0  0
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 11 13  1  0  0  0  0
 11 59  1  0  0  0  0
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 12 14  1  0  0  0  0
 12 61  1  0  0  0  0
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 13 15  1  0  0  0  0
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 14 16  1  0  0  0  0
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 15 17  1  0  0  0  0
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 16 18  1  0  0  0  0
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 18 20  1  0  0  0  0
 18 73  1  0  0  0  0
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 19 21  1  0  0  0  0
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 20 22  1  0  0  0  0
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 21 23  1  0  0  0  0
 21 79  1  0  0  0  0
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 22 24  1  0  0  0  0
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 23 25  1  0  0  0  0
 23 83  1  0  0  0  0
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 24 26  1  0  0  0  0
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 25 27  1  0  0  0  0
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 26 28  1  0  0  0  0
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 29 31  1  0  0  0  0
 29 95  1  0  0  0  0
 29 96  1  0  0  0  0
 30 32  1  0  0  0  0
 30 97  1  0  0  0  0
 30 98  1  0  0  0  0
 31 33  1  0  0  0  0
 31 99  1  0  0  0  0
 31100  1  0  0  0  0
 32 34  1  0  0  0  0
 32101  1  0  0  0  0
 32102  1  0  0  0  0
 33 35  1  0  0  0  0
 33103  1  0  0  0  0
 33104  1  0  0  0  0
 34 36  1  0  0  0  0
 34105  1  0  0  0  0
 34106  1  0  0  0  0
 35 37  1  0  0  0  0
 35107  1  0  0  0  0
 35108  1  0  0  0  0
 36 38  1  0  0  0  0
 36109  1  0  0  0  0
 36110  1  0  0  0  0
 37 39  1  0  0  0  0
 37111  1  0  0  0  0
 37112  1  0  0  0  0
 38 40  1  0  0  0  0
 38113  1  0  0  0  0
 38114  1  0  0  0  0
 39115  1  0  0  0  0
 39116  1  0  0  0  0
 39117  1  0  0  0  0
 40118  1  0  0  0  0
 40119  1  0  0  0  0
 40120  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
7879

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
391

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
34

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+AAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAAAAAAACADBAAQCAAMAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAIAgAAEAAAAAACAAAEQgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
dimethyl(dioctadecyl)ammonium;chloride

> <PUBCHEM_IUPAC_CAS_NAME>
dimethyl(dioctadecyl)ammonium;chloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
dimethyl(dioctadecyl)azanium;chloride

> <PUBCHEM_IUPAC_NAME>
dimethyl(dioctadecyl)azanium;chloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
dimethyl(dioctadecyl)azanium;chloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
dimethyl(distearyl)ammonium;chloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C38H80N.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h5-38H2,1-4H3;1H/q+1;/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
REZZEXDLIUJMMS-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
585.5979293

> <PUBCHEM_MOLECULAR_FORMULA>
C38H80ClN

> <PUBCHEM_MOLECULAR_WEIGHT>
586.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC.[Cl-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC.[Cl-]

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
585.5979293

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$