16196127
  -OEChem-05052411292D

 48 49  0     0  0  0  0  0  0999 V2000
    8.3516    5.0785    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4856    4.5785    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.2177    5.5785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8516    5.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8516    4.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    1.6200    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.0678    9.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    3.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    1.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    2.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    9.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    9.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6047    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6047    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    4.2746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    0.9654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6648    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5818    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8218    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6047    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6648    6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4708    6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6648    7.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4708    7.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2438    9.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4708    9.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6238   10.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5118   10.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6648    9.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8918    9.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  6 16  1  0  0  0  0
  7 21  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 18  1  0  0  0  0
 13 30  1  0  0  0  0
 14 19  1  0  0  0  0
 14 31  1  0  0  0  0
 15 20  2  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 20  1  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 19  2  0  0  0  0
 18 36  1  0  0  0  0
 19 38  1  0  0  0  0
 20 37  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 22 39  1  0  0  0  0
 23 25  2  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
M  CHG  2   2  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
16196127

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
464

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHAAAAAAADAjBHgQ+wPMMEACgAzRnRACCgCAxAiAI2CA4ZJgIIOLAkZGEIAhggADIyAcQgMAOiAAAAAACAAAQAAAAAAQAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
N,N-dimethyl-4-[(E)-2-(1-methyl-4-quinolin-1-iumyl)ethenyl]aniline;perchlorate

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>,<I>N</I>-dimethyl-4-[(<I>E</I>)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline;perchlorate

> <PUBCHEM_IUPAC_NAME>
N,N-dimethyl-4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline;perchlorate

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H21N2.ClHO4/c1-21(2)18-12-9-16(10-13-18)8-11-17-14-15-22(3)20-7-5-4-6-19(17)20;2-1(3,4)5/h4-15H,1-3H3;(H,2,3,4,5)/q+1;/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
XZAVEAMNPDBFQD-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
388.1189848

> <PUBCHEM_MOLECULAR_FORMULA>
C20H21ClN2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
388.8

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

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

> <PUBCHEM_CACTVS_TPSA>
81.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
388.1189848

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  11  8
11  12  8
13  18  8
14  19  8
17  22  8
17  23  8
18  19  8
21  24  8
21  25  8
22  24  8
23  25  8
6  12  8
6  9  8
8  10  8
8  13  8
8  9  8
9  14  8

$$$$