67570999
  -OEChem-04252423112D

 50 51  0     0  0  0  0  0  0999 V2000
    4.9181    0.0000    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
    3.2152    3.9620    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    5.5714    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.2988    3.9007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5259    6.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5044    6.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988    4.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8150    7.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7988    4.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7935    7.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988    3.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2988    3.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2988    3.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988    4.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988    3.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7988    4.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7988    3.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7988    3.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7988    4.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5053    7.1416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9120    6.6093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    6.1085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1182    6.6408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7945    8.2984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2012    7.7660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.3867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1088    5.3036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.1467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9214    7.2782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4002    8.0128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6657    8.4916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9888    3.3638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4888    5.3036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4888    2.4977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1088    5.3036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1088    2.4977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    2.7247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1088    2.4977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3358    3.3447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3358    4.4567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1088    5.3036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    5.0767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4 19  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  9  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  2  0  0  0  0
 11 15  1  0  0  0  0
 11 32  1  0  0  0  0
 12 17  2  3  0  0  0
 12 33  1  0  0  0  0
 13 16  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  2  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 20 41  1  0  0  0  0
 21 23  2  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
67570999

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
401

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AABAAgAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHAQAAAAADAjBXgQywbMMEAikAyRiRACD8KBhCjhI2Dw4ZJgIIKLgkZGEIAhggADoyAcQgAAOCAAAAAAAAQAQAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)vinyl]-N,N-dimethyl-aniline;iodide

> <PUBCHEM_IUPAC_CAS_NAME>
4-[2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline;iodide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-<I>N</I>,<I>N</I>-dimethylaniline;iodide

> <PUBCHEM_IUPAC_NAME>
4-[2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline;iodide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethyl-aniline;iodide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-[2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)vinyl]phenyl]-dimethyl-amine;iodide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H25N2S.HI/c1-4-5-16-23-19-8-6-7-9-20(19)24-21(23)15-12-17-10-13-18(14-11-17)22(2)3;/h6-15H,4-5,16H2,1-3H3;1H/q+1;/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
VTXPICVRWNDBTQ-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
464.07832

> <PUBCHEM_MOLECULAR_FORMULA>
C21H25IN2S

> <PUBCHEM_MOLECULAR_WEIGHT>
464.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC[N+]1=C(SC2=CC=CC=C21)C=CC3=CC=C(C=C3)N(C)C.[I-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC[N+]1=C(SC2=CC=CC=C21)C=CC3=CC=C(C=C3)N(C)C.[I-]

> <PUBCHEM_CACTVS_TPSA>
35.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
464.07832

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
11  15  8
12  17  1
13  16  8
15  16  8
18  20  8
18  21  8
19  22  8
19  23  8
2  10  8
2  8  8
20  22  8
21  23  8
3  7  8
3  8  8
7  10  8
7  11  8

$$$$