24761059
  -OEChem-05092408272D

 37 38  0     0  0  0  0  0  0999 V2000
    9.0378    4.0990    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3446    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5443    1.5398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7655    7.1576    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.5981    2.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5443    3.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1279    2.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    3.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    1.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8550    4.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8550    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    2.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    1.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8335    4.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1441    5.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4763    6.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1226    5.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7870    6.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4333    6.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0761    8.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7479    2.3446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    3.9646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    0.7246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4409    4.5613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2656    0.3967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0476    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4443    0.7819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291    1.5346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2475    3.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8696    5.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5367    5.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3729    7.4129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0400    6.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6654    7.9155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2687    8.6974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4868    8.3007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 13  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4 19  2  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  2  0  0  0  0
  9 23  1  0  0  0  0
 10 14  2  0  0  0  0
 10 24  1  0  0  0  0
 11 15  2  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  CHG  2   1  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
24761059

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
349

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AAAEAgAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB/AAAHAIAAAAADArBHiQ+wPMMEACgAzRnRACCgCAxByAI2CA4ZpgIIOLBk5GEIAhggADIyAcQgMAOgABAIAACAAAAAIBAAAQAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
5-chloro-1-methyl-3-[(E)-2-(1-methyl-4-pyridin-1-iumyl)ethenyl]indole;iodide

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-chloro-1-methyl-3-[(<I>E</I>)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]indole;iodide

> <PUBCHEM_IUPAC_NAME>
5-chloro-1-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]indole;iodide

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16ClN2.HI/c1-19-9-7-13(8-10-19)3-4-14-12-20(2)17-6-5-15(18)11-16(14)17;/h3-12H,1-2H3;1H/q+1;/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
YVOBYUIERARUEY-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
410.00467

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16ClIN2

> <PUBCHEM_MOLECULAR_WEIGHT>
410.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C=C(C2=C1C=CC(=C2)Cl)C=CC3=CC=[N+](C=C3)C.[I-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C=C(C2=C1C=CC(=C2)Cl)/C=C/C3=CC=[N+](C=C3)C.[I-]

> <PUBCHEM_CACTVS_TPSA>
8.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
410.00467

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

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

$$$$