5974
  -OEChem-05142410422D

 63 61  0     0  0  0  0  0  0999 V2000
    7.6482    0.0000    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    1.4030    3.9030    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2690    4.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    4.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    3.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    4.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    3.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    4.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    3.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030    4.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    3.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    4.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    3.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9292    4.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7953    3.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6613    4.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5273    3.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3933    4.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2594    3.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    4.8779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    4.8779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    3.4280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    3.4280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    4.8779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    4.8779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685    3.4280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    3.4280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316    4.8779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3346    4.8779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2006    3.4280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976    3.4280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8637    4.8779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0666    4.8779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9326    3.4280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7297    3.4280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    3.9399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    2.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4399    5.0790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5930    5.3059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660    4.4590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660    2.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2130    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    3.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5957    4.8779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7987    4.8779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6647    3.4280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4617    3.4280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3278    4.8779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5307    4.8779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3967    3.4280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1938    3.4280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0598    4.8779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2628    4.8779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1288    3.4280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9258    3.4280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7919    4.8779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9948    4.8779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9494    3.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7963    3.5930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5694    4.4399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 14  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 15  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 16  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 17  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 18  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 19  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 20  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 20 21  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
5974

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
181

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6AAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAAAAAAACADBAAQCAAMAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAIAgAAEAAAAAAAAAAEQgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
hexadecyl(trimethyl)ammonium;bromide

> <PUBCHEM_IUPAC_CAS_NAME>
hexadecyl(trimethyl)ammonium;bromide

> <PUBCHEM_IUPAC_NAME_MARKUP>
hexadecyl(trimethyl)azanium;bromide

> <PUBCHEM_IUPAC_NAME>
hexadecyl(trimethyl)azanium;bromide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
hexadecyl(trimethyl)azanium;bromide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
cetyl(trimethyl)ammonium;bromide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H42N.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;/h5-19H2,1-4H3;1H/q+1;/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
LZZYPRNAOMGNLH-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
363.25006

> <PUBCHEM_MOLECULAR_FORMULA>
C19H42BrN

> <PUBCHEM_MOLECULAR_WEIGHT>
364.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCC[N+](C)(C)C.[Br-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCC[N+](C)(C)C.[Br-]

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
363.25006

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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

$$$$