5713123
  -OEChem-05211304032D

 41 41  0     0  0  0  0  0  0999 V2000
    7.4040    4.3285    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
    3.1350    7.0369    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4030    1.0369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    8.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    7.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    7.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    8.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    8.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    6.0620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    6.0620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    5.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    8.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    6.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    5.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    3.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    2.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1771    6.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    7.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5571    7.5739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    9.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    8.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    1.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5790    1.0739    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  9  2  0  0  0  0
  3  7  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  2  0  0  0  0
  5 16  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  8 11  2  0  0  0  0
  8 23  1  0  0  0  0
  9 17  1  0  0  0  0
  9 24  1  0  0  0  0
 10 18  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  2  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  2  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
5713123

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
277

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AAAAAgAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHAAAAAAADAjBHgQ+wJMMEACgAzRnRACCgCAxAiAI2CA4ZJgIIOLAkZGEIAhggADIyAcQgAAOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H21N2.HI/c1-4-19-14-6-5-7-17(19)13-10-15-8-11-16(12-9-15)18(2)3;/h5-14H,4H2,1-3H3;1H/q+1;/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
AMAXNNVXIBDEMV-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
380.074947

> <PUBCHEM_MOLECULAR_FORMULA>
C17H21IN2

> <PUBCHEM_MOLECULAR_WEIGHT>
380.26651

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC[N+]1=CC=CC=C1C=CC2=CC=C(C=C2)N(C)C.[I-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[N+]1=CC=CC=C1/C=C/C2=CC=C(C=C2)N(C)C.[I-]

> <PUBCHEM_CACTVS_TPSA>
7.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
380.074947

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  18  8
12  14  8
13  15  8
17  18  8
2  4  8
2  9  8
4  10  8
6  12  8
6  13  8
7  14  8
7  15  8
9  17  8

$$$$