
 MLS001210236

 44 45  0  0  0  0  0  0  0  0999 V2000
    1.1736   -0.3071    0.0295 C   0  0  0  0  0
    2.6706   -0.1560    0.0388 C   0  0  0  0  0
    3.3941    1.0367   -0.1605 C   0  0  0  0  0
    4.7297    0.6799   -0.0463 C   0  0  0  0  0
    5.8921    1.4549   -0.1507 C   0  0  0  0  0
    7.1331    0.8202    0.0130 C   0  0  0  0  0
    7.1950   -0.5625    0.2730 C   0  0  0  0  0
    6.0152   -1.3212    0.3727 C   0  0  0  0  0
    4.7851   -0.6659    0.2069 C   0  0  0  0  0
    3.5381   -1.1893    0.2590 N   0  0  0  0  0
    3.1889   -2.5969    0.5161 C   0  0  0  0  0
    2.5126   -3.2158   -0.6768 C   0  0  0  0  0
    2.1196   -4.4916   -0.6504 C   0  0  0  0  0
    2.9591    2.4394   -0.4347 C   0  0  0  0  0
    1.6863    2.8734   -0.5447 C   0  0  0  0  0
    1.3268    4.3014   -0.8225 C   0  0  0  0  0
   -0.0293    4.6543   -0.8823 C   0  0  0  0  0
   -0.3986    5.9786   -1.1393 C   0  0  0  0  0
    0.5530    6.9389   -1.3368 N   0  0  0  0  0
    1.8778    6.6216   -1.2844 C   0  0  0  0  0
    2.2876    5.3134   -1.0303 C   0  0  0  0  0
    0.1672    8.3257   -1.6073 C   0  0  0  0  0
   -0.6585   -0.5722    3.8317 I   0  0  0  0  0
    0.8517   -1.3463    0.2300 H   0  0  0  0  0
    0.7747   -0.0200   -0.9654 H   0  0  0  0  0
    0.7299    0.3248    0.8255 H   0  0  0  0  0
    5.8566    2.5157   -0.3491 H   0  0  0  0  0
    8.0461    1.3976   -0.0620 H   0  0  0  0  0
    8.1566   -1.0429    0.3969 H   0  0  0  0  0
    6.0827   -2.3796    0.5710 H   0  0  0  0  0
    2.5295   -2.6537    1.4085 H   0  0  0  0  0
    4.0914   -3.1993    0.7334 H   0  0  0  0  0
    2.3411   -2.6254   -1.5723 H   0  0  0  0  0
    1.6331   -4.9290   -1.5165 H   0  0  0  0  0
    2.2825   -5.1046    0.2313 H   0  0  0  0  0
    3.7548    3.1488   -0.5487 H   0  0  0  0  0
    0.8693    2.1833   -0.4284 H   0  0  0  0  0
   -0.7997    3.9088   -0.7286 H   0  0  0  0  0
   -1.4512    6.2311   -1.1808 H   0  0  0  0  0
    2.6296    7.3865   -1.4437 H   0  0  0  0  0
    3.3467    5.1236   -1.0036 H   0  0  0  0  0
    0.5847    8.9909   -0.8217 H   0  0  0  0  0
   -0.9366    8.4529   -1.6218 H   0  0  0  0  0
    0.5672    8.6392   -2.5960 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2 10  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 14  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 27  1  0  0  0
  6  7  2  0  0  0
  6 28  1  0  0  0
  7  8  1  0  0  0
  7 29  1  0  0  0
  8  9  2  0  0  0
  8 30  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 31  1  0  0  0
 11 32  1  0  0  0
 12 13  2  0  0  0
 12 33  1  0  0  0
 13 34  1  0  0  0
 13 35  1  0  0  0
 14 15  2  0  0  0
 14 36  1  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 38  1  0  0  0
 18 19  2  0  0  0
 18 39  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 40  1  0  0  0
 21 41  1  0  0  0
 22 42  1  0  0  0
 22 43  1  0  0  0
 22 44  1  0  0  0
M  CHG  2  19   1  23  -1
M  END

>  <Chemical Name>
MLS001210236

>  <PubChem CID>
23724408

>  <Formula>
C20H21IN2

>  <Molecular Weight>
416.306000

>  <IUPAC Name>
2-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-1-prop-2-enylindole;iodide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
1

>  <Canonical SMILES>
CC1=C(C2=CC=CC=C2N1CC=C)C=CC3=CC=[N+](C=C3)C.[I-]

>  <Isomeric SMILES>
CC1=C(C2=CC=CC=C2N1CC=C)/C=C/C3=CC=[N+](C=C3)C.[I-]

>  <InChI Std. ID>
InChI=1S/C20H21N2.HI/c1-4-13-22-16(2)18(19-7-5-6-8-20(19)22)10-9-17-11-14-21(3)15-12-17;/h4-12,14-15H,1,13H2,2-3H3;1H/q+1;/p-1

>  <InChI Key>
DPTNFHFZDVUNGC-UHFFFAOYSA-M

