23705
  -OEChem-05102419292D

 61 60  0     0  0  0  0  0  0999 V2000
   10.0851    6.6200    0.0000 Br  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
    1.4030    2.6200    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
    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
    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
    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
    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
    1.4030    0.6200    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
    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
    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
    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
    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
    1.4030    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0851   13.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651   13.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8451   13.1200    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 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  6  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 12  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  9  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 10  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 11  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 13  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 15  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 18  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 20  1  0  0  0  0
 16 50  1  0  0  0  0
 17 21  2  0  0  0  0
 17 51  1  0  0  0  0
 18 19  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 23  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 22  2  0  0  0  0
 20 56  1  0  0  0  0
 21 22  1  0  0  0  0
 21 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
23705

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
240

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6AAAAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAAAAAAADADBGAQyAIMAAACAAiBCAACCAAAgAAAIiAAIBIgIICKAkRGEIAhggACIiAcQgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
benzyl-dodecyl-dimethyl-ammonium;bromide

> <PUBCHEM_IUPAC_CAS_NAME>
dodecyl-dimethyl-(phenylmethyl)ammonium;bromide

> <PUBCHEM_IUPAC_NAME_MARKUP>
benzyl-dodecyl-dimethylazanium;bromide

> <PUBCHEM_IUPAC_NAME>
benzyl-dodecyl-dimethylazanium;bromide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
dodecyl-dimethyl-(phenylmethyl)azanium;bromide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzyl-lauryl-dimethyl-ammonium;bromide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H38N.BrH/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21;/h13-15,17-18H,4-12,16,19-20H2,1-3H3;1H/q+1;/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
KHSLHYAUZSPBIU-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
383.21876

> <PUBCHEM_MOLECULAR_FORMULA>
C21H38BrN

> <PUBCHEM_MOLECULAR_WEIGHT>
384.4

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

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

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
383.21876

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
12  16  8
12  17  8
16  20  8
17  21  8
20  22  8
21  22  8

$$$$