12871037
  -OEChem-05072423492D

 47 48  0     0  0  0  0  0  0999 V2000
    7.4874    5.0348    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
    3.2018    2.0369    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.0678    9.5369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    2.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    4.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    5.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    2.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    3.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    5.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    6.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    8.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    7.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    7.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    8.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    8.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338   10.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018   10.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912    1.1446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9897    0.4543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6047    2.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6047    3.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    1.3823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    4.6916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6648    5.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7578    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6047    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3778    1.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6047    5.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4708    6.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6648    6.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4708    8.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6648    8.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2438    9.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4708   10.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6238   10.5739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5118   10.5739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6648   10.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8918    9.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  2  0  0  0  0
  3 18  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  2  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 14  1  0  0  0  0
 10 29  1  0  0  0  0
 11 15  1  0  0  0  0
 11 30  1  0  0  0  0
 12 16  2  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  2  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  2  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
 23 42  1  0  0  0  0
 23 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
M  CHG  2   1  -1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
12871037

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
381

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AAAAAgAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHAAAAAAADAjBHgQ+wPMMEACgAzRnRACCgCAxAiAI2CA4ZJgIIOLAkZGEIAhggADIyAcQgMAOiAAAAAACAAAQAAAAAAQAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(E)-2-(1-ethyl-4-quinolin-1-iumyl)ethenyl]-N,N-dimethylaniline;iodide

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

> <PUBCHEM_IUPAC_NAME>
4-[(E)-2-(1-ethylquinolin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline;iodide

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-[(E)-2-(1-ethylquinolin-1-ium-4-yl)vinyl]phenyl]-dimethyl-amine;iodide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H23N2.HI/c1-4-23-16-15-18(20-7-5-6-8-21(20)23)12-9-17-10-13-19(14-11-17)22(2)3;/h5-16H,4H2,1-3H3;1H/q+1;/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
JCZSVLFFRUHAFE-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
430.09060

> <PUBCHEM_MOLECULAR_FORMULA>
C21H23IN2

> <PUBCHEM_MOLECULAR_WEIGHT>
430.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC[N+]1=CC=C(C2=CC=CC=C21)C=CC3=CC=C(C=C3)N(C)C.[I-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[N+]1=CC=C(C2=CC=CC=C21)/C=C/C3=CC=C(C=C3)N(C)C.[I-]

> <PUBCHEM_CACTVS_TPSA>
7.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
430.09060

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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
11  15  8
14  15  8
17  19  8
17  20  8
18  21  8
18  22  8
19  21  8
2  4  8
2  8  8
20  22  8
4  10  8
4  5  8
5  11  8
5  6  8
6  9  8
8  9  8

$$$$