23724431
  -OEChem-04262401302D

 43 44  0     0  0  0  0  0  0999 V2000
    8.7088    4.4072    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
    3.2152    2.1563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4364    7.7740    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.5259    1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    3.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988    2.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5044    0.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    0.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5259    4.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5044    4.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8150    5.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7935    6.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1472    6.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042    7.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4579    7.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7470    8.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399    1.6672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4188    2.9610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3765    0.3929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1110    0.8717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    1.6062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3966    0.8755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3195    0.0474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.3410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.5810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1118    5.1777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9184    4.4610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2076    5.6178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5405    6.4895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7109    7.1576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0438    8.0293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3364    8.5320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9396    9.3139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1577    8.9172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3 20  2  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 14  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  2  0  0  0  0
 13 33  1  0  0  0  0
 14 15  2  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  2  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
23724431

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
355

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AAAAAgAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB/AAAHAAAAAAADCjBHgQ+wPMMEACgAzRnRACCgCAxAiAI2CA4ZJgIIOLAkZGEIAhggADIyAcQgMAOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-isopropyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)vinyl]indole;iodide

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(E)-2-(1-methyl-4-pyridin-1-iumyl)ethenyl]-1-propan-2-ylindole;iodide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[(<I>E</I>)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-1-propan-2-ylindole;iodide

> <PUBCHEM_IUPAC_NAME>
3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-1-propan-2-ylindole;iodide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-1-propan-2-yl-indole;iodide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-isopropyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)vinyl]indole;iodide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H21N2.HI/c1-15(2)21-14-17(18-6-4-5-7-19(18)21)9-8-16-10-12-20(3)13-11-16;/h4-15H,1-3H3;1H/q+1;/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
NVJCUSHRHPTHNL-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
404.07495

> <PUBCHEM_MOLECULAR_FORMULA>
C19H21IN2

> <PUBCHEM_MOLECULAR_WEIGHT>
404.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)N1C=C(C2=CC=CC=C21)C=CC3=CC=[N+](C=C3)C.[I-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)N1C=C(C2=CC=CC=C21)/C=C/C3=CC=[N+](C=C3)C.[I-]

> <PUBCHEM_CACTVS_TPSA>
8.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
404.07495

> <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>
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>
11  14  8
12  15  8
14  15  8
17  18  8
17  19  8
18  20  8
19  21  8
2  5  8
2  8  8
3  20  8
3  21  8
5  11  8
5  6  8
6  12  8
6  7  8
7  8  8

$$$$