24747725
  -OEChem-04192421162D

 74 75  0     0  0  0  0  0  0999 V2000
   12.6914    6.8427    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    6.7319    2.6788    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    0.6546    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    5.6546    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.7998    6.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    5.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    7.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4338    6.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4338    4.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6659    7.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    4.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6659    8.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5319    9.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5319   10.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    3.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3979   10.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3979   11.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    2.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2640   12.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    2.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    2.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2640   13.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    1.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    1.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9617    2.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    2.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1300   13.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9617    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8678    2.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    2.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8678    1.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    1.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0119    5.5720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4104    6.2623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8557    5.7372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4572    5.0470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5878    7.7372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1893    7.0470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9708    6.8306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1238    7.0576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8969    6.2106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8969    4.4786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7438    4.2517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9708    5.0986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8779    7.0720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764    7.7623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2798    3.5720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6784    4.2623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4538    9.2372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0553    8.5470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7440    8.5720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1425    9.2623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3198   10.7372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9213   10.0470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6648    3.9646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6100   10.0720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0085   10.7623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1859   12.2372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7873   11.5470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4760   11.5720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8745   12.2623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0519   13.7372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6534   13.0470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9546    3.3092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    3.3092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4400   13.1177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6669   13.9646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8200   14.1916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9546    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4035    0.8217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 30  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6 11  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  7 10  1  0  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
  8 42  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
  9 45  1  0  0  0  0
 10 12  1  0  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
 11 15  1  0  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 12 13  1  0  0  0  0
 12 50  1  0  0  0  0
 12 51  1  0  0  0  0
 13 14  1  0  0  0  0
 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
 14 16  1  0  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
 15 18  2  0  0  0  0
 15 56  1  0  0  0  0
 16 17  1  0  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
 17 19  1  0  0  0  0
 17 59  1  0  0  0  0
 17 60  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 61  1  0  0  0  0
 19 62  1  0  0  0  0
 20 23  2  0  0  0  0
 20 25  1  0  0  0  0
 21 24  1  0  0  0  0
 21 26  2  0  0  0  0
 22 27  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  2  0  0  0  0
 25 30  2  0  0  0  0
 25 65  1  0  0  0  0
 26 31  1  0  0  0  0
 26 66  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 28 32  2  0  0  0  0
 28 70  1  0  0  0  0
 29 33  1  0  0  0  0
 29 71  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 31 72  1  0  0  0  0
 32 73  1  0  0  0  0
 33 74  1  0  0  0  0
M  CHG  2   1  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
24747725

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
559

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6AABEEAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAHAYAAAAADALBWCQyAYMAAAiAAiBCAAACAAAgDRAIiBgIAogIICKhkxCEIAAggACoiAcQgMAOAAIAIAAEAAAABABAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]-dimethyl-undecyl-ammonium;bromide

> <PUBCHEM_IUPAC_CAS_NAME>
[(3Z)-3-(2-chloro-9-thioxanthenylidene)propyl]-dimethyl-undecylammonium;bromide

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(3<I>Z</I>)-3-(2-chlorothioxanthen-9-ylidene)propyl]-dimethyl-undecylazanium;bromide

> <PUBCHEM_IUPAC_NAME>
[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]-dimethyl-undecylazanium;bromide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3Z)-3-(2-chloranylthioxanthen-9-ylidene)propyl]-dimethyl-undecyl-azanium;bromide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]-dimethyl-undecyl-ammonium;bromide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H41ClNS.BrH/c1-4-5-6-7-8-9-10-11-14-21-31(2,3)22-15-17-25-26-16-12-13-18-28(26)32-29-20-19-24(30)23-27(25)29;/h12-13,16-20,23H,4-11,14-15,21-22H2,1-3H3;1H/q+1;/p-1/b25-17-;

> <PUBCHEM_IUPAC_INCHIKEY>
XNZDUZXLPJISGW-JVKBBZCWSA-M

> <PUBCHEM_EXACT_MASS>
549.18316

> <PUBCHEM_MOLECULAR_FORMULA>
C29H41BrClNS

> <PUBCHEM_MOLECULAR_WEIGHT>
551.1

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCC[N+](C)(C)CCC=C1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl.[Br-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCC[N+](C)(C)CC/C=C\1/C2=CC=CC=C2SC3=C1C=C(C=C3)Cl.[Br-]

> <PUBCHEM_CACTVS_TPSA>
25.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
549.18316

> <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>
1

> <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>
20  23  8
20  25  8
21  24  8
21  26  8
23  28  8
24  29  8
25  30  8
26  31  8
28  32  8
29  33  8
30  32  8
31  33  8

$$$$