69919564
  -OEChem-05092401042D

 42 43  0     0  0  0  0  0  0999 V2000
    8.3549    4.6177    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
    3.2018    1.6200    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.3358    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    3.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    1.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    2.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    9.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6047    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6047    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    4.2746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6648    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    0.9654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6047    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5818    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8218    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4708    6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6648    6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6648    7.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098    7.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3368    8.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4898    8.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6878    9.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    9.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4478    9.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4 10  2  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 17  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  2  3  0  0  0
  9 26  1  0  0  0  0
 10 18  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 11 19  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 12 21  1  0  0  0  0
 13 28  1  0  0  0  0
 14 20  1  0  0  0  0
 14 22  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  2  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
69919564

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
361

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6AAAAAgAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHAAAAAAADAjBHgQ+wPMMEACgAzRnRACCgCAxAiAI2CA4ZJgIIOLAkZGEIAhggADIyAcQgMAOwAACAAASAACAAAQAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[2-(3,4-dimethylphenyl)vinyl]-1-methyl-quinolin-1-ium;iodide

> <PUBCHEM_IUPAC_CAS_NAME>
4-[2-(3,4-dimethylphenyl)ethenyl]-1-methylquinolin-1-ium;iodide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[2-(3,4-dimethylphenyl)ethenyl]-1-methylquinolin-1-ium;iodide

> <PUBCHEM_IUPAC_NAME>
4-[2-(3,4-dimethylphenyl)ethenyl]-1-methylquinolin-1-ium;iodide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[2-(3,4-dimethylphenyl)ethenyl]-1-methyl-quinolin-1-ium;iodide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[2-(3,4-dimethylphenyl)vinyl]-1-methyl-quinolin-1-ium;iodide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20N.HI/c1-15-8-9-17(14-16(15)2)10-11-18-12-13-21(3)20-7-5-4-6-19(18)20;/h4-14H,1-3H3;1H/q+1;/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
WWIVLWXGPQUBIP-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
401.06405

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20IN

> <PUBCHEM_MOLECULAR_WEIGHT>
401.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=C1)C=CC2=CC=[N+](C3=CC=CC=C23)C)C.[I-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1)C=CC2=CC=[N+](C3=CC=CC=C23)C)C.[I-]

> <PUBCHEM_CACTVS_TPSA>
3.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
401.06405

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  18  8
11  16  8
11  19  8
12  14  8
12  16  8
14  20  8
17  18  8
19  20  8
2  4  8
2  7  8
3  4  8
3  5  8
3  8  8
4  10  8
5  6  8
6  7  8
8  17  8
9  13  1

$$$$