9805153
  -OEChem-05092409032D

 91 90  0     0  0  0  0  0  0999 V2000
   14.4153   10.3700    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    2.2690    4.1200    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.1350    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7690    4.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    3.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    8.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    9.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331   10.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991   10.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991   11.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651   12.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651   13.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312   13.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312   14.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972   15.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972   16.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632   16.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632   17.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9292   18.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9292   19.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7953   19.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7953   20.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3471    4.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7456    4.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    6.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5244    5.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909    4.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7924    3.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2131    5.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6116    6.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3059    5.2960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4590    5.5230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2320    4.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320    2.9440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.7170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3059    3.5640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7890    7.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3905    7.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0791    7.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776    7.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6550    9.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2565    8.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9451    8.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3437    9.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5210   10.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1225   10.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8112   10.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2097   10.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3871   12.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9885   11.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6772   11.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0757   12.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2531   13.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8546   13.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5432   13.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9417   13.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1191   15.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7206   14.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4092   14.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8078   15.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9851   16.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5866   16.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2753   16.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6738   16.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8512   18.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4526   17.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1413   17.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5398   18.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7172   19.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3187   19.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0073   19.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4058   19.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4153   20.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7953   21.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1753   20.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  4  6  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5 13  1  0  0  0  0
  5 38  1  0  0  0  0
  5 39  1  0  0  0  0
  6  9  1  0  0  0  0
  6 40  1  0  0  0  0
  6 41  1  0  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  9 10  1  0  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
 10 11  1  0  0  0  0
 10 50  1  0  0  0  0
 10 51  1  0  0  0  0
 11 12  1  0  0  0  0
 11 52  1  0  0  0  0
 11 53  1  0  0  0  0
 12 14  1  0  0  0  0
 12 54  1  0  0  0  0
 12 55  1  0  0  0  0
 13 24  2  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 56  1  0  0  0  0
 14 57  1  0  0  0  0
 15 16  1  0  0  0  0
 15 58  1  0  0  0  0
 15 59  1  0  0  0  0
 16 17  1  0  0  0  0
 16 60  1  0  0  0  0
 16 61  1  0  0  0  0
 17 18  1  0  0  0  0
 17 62  1  0  0  0  0
 17 63  1  0  0  0  0
 18 19  1  0  0  0  0
 18 64  1  0  0  0  0
 18 65  1  0  0  0  0
 19 20  1  0  0  0  0
 19 66  1  0  0  0  0
 19 67  1  0  0  0  0
 20 21  1  0  0  0  0
 20 68  1  0  0  0  0
 20 69  1  0  0  0  0
 21 22  1  0  0  0  0
 21 70  1  0  0  0  0
 21 71  1  0  0  0  0
 22 23  1  0  0  0  0
 22 72  1  0  0  0  0
 22 73  1  0  0  0  0
 23 26  1  0  0  0  0
 23 74  1  0  0  0  0
 23 75  1  0  0  0  0
 24 28  1  0  0  0  0
 24 76  1  0  0  0  0
 25 29  2  0  0  0  0
 25 77  1  0  0  0  0
 26 27  1  0  0  0  0
 26 78  1  0  0  0  0
 26 79  1  0  0  0  0
 27 30  1  0  0  0  0
 27 80  1  0  0  0  0
 27 81  1  0  0  0  0
 28 31  2  0  0  0  0
 28 82  1  0  0  0  0
 29 31  1  0  0  0  0
 29 83  1  0  0  0  0
 30 32  1  0  0  0  0
 30 84  1  0  0  0  0
 30 85  1  0  0  0  0
 31 86  1  0  0  0  0
 32 33  1  0  0  0  0
 32 87  1  0  0  0  0
 32 88  1  0  0  0  0
 33 89  1  0  0  0  0
 33 90  1  0  0  0  0
 33 91  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
9805153

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
369

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
23

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6AAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAAAAAAADADBGAQyAIMAAACAAiBCAACCAAAgAAAIiAAIBIgIICKAkRGEIAhggACIiAcQgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
benzyl-docosyl-dimethyl-ammonium;chloride

> <PUBCHEM_IUPAC_CAS_NAME>
docosyl-dimethyl-(phenylmethyl)ammonium;chloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
benzyl-docosyl-dimethylazanium;chloride

> <PUBCHEM_IUPAC_NAME>
benzyl-docosyl-dimethylazanium;chloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
docosyl-dimethyl-(phenylmethyl)azanium;chloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
behenyl-benzyl-dimethyl-ammonium;chloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H58N.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-29-32(2,3)30-31-27-24-23-25-28-31;/h23-25,27-28H,4-22,26,29-30H2,1-3H3;1H/q+1;/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
BWNMWDJZWBEKKJ-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
479.4257785

> <PUBCHEM_MOLECULAR_FORMULA>
C31H58ClN

> <PUBCHEM_MOLECULAR_WEIGHT>
480.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.[Cl-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.[Cl-]

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
479.4257785

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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

> <PUBCHEM_BONDANNOTATIONS>
13  24  8
13  25  8
24  28  8
25  29  8
28  31  8
29  31  8

$$$$