69919565
  -OEChem-05132412542D

 41 43  0     0  0  0  0  0  0999 V2000
    4.6660   -3.2500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -3.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.5954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2860   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.4171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -3.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5741    2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9541    3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1521    4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9121    4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  2  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  3  9  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 16  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  2  3  0  0  0
  8 25  1  0  0  0  0
  9 17  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 10 18  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 12 27  1  0  0  0  0
 13 19  1  0  0  0  0
 13 21  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  2  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  CHG  1   1   1
M  END
> <PUBCHEM_COMPOUND_CID>
69919565

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
361

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6AAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHAAAAAAADAjBHgQ+wPMMEACgAzRnRACCgCAxAiAI2CA4ZJgIIOLAkZGEIAhggADIyAcQgMAOwAACAAASAACAAAQAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[2-(3,4-dimethylphenyl)vinyl]-1-methyl-quinolin-1-ium

> <PUBCHEM_IUPAC_CAS_NAME>
4-[2-(3,4-dimethylphenyl)ethenyl]-1-methylquinolin-1-ium

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[2-(3,4-dimethylphenyl)ethenyl]-1-methylquinolin-1-ium

> <PUBCHEM_IUPAC_NAME>
4-[2-(3,4-dimethylphenyl)ethenyl]-1-methylquinolin-1-ium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[2-(3,4-dimethylphenyl)ethenyl]-1-methyl-quinolin-1-ium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[2-(3,4-dimethylphenyl)vinyl]-1-methyl-quinolin-1-ium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20N/c1-15-8-9-17(14-16(15)2)10-11-18-12-13-21(3)20-7-5-4-6-19(18)20/h4-14H,1-3H3/q+1

> <PUBCHEM_IUPAC_INCHIKEY>
PFMNHRMAXDFJPV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
274.159574642

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20N+

> <PUBCHEM_MOLECULAR_WEIGHT>
274.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=C1)C=CC2=CC=[N+](C3=CC=CC=C23)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1)C=CC2=CC=[N+](C3=CC=CC=C23)C)C

> <PUBCHEM_CACTVS_TPSA>
3.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
274.159574642

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  3  8
1  6  8
10  15  8
10  18  8
11  13  8
11  15  8
13  19  8
16  17  8
18  19  8
2  3  8
2  4  8
2  7  8
3  9  8
4  5  8
5  6  8
7  16  8
8  12  1
9  17  8

$$$$