5713121
  -OEChem-04262423382D

 44 45  0     0  0  0  0  0  0999 V2000
    5.0813    0.0000    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
    3.2018    5.6417    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.2640    4.1417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    6.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    6.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    7.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    7.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    7.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    5.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    4.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    5.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    7.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6659    5.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    6.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3979    4.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    6.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    7.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6659    4.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5319    6.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5319    4.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3979    5.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1300    4.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2640    3.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6047    7.4517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    8.2617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    4.9871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5818    4.6417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    4.0217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8218    4.6417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    5.0217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    8.2963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    6.7617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1289    4.3317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5319    6.7617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5319    3.5217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9349    5.9517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4400    4.1048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6669    4.9517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8200    5.1786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6440    3.1417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2640    2.5217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8840    3.1417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2 10  1  0  0  0  0
  3 15  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  2  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 16  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  2  0  0  0  0
 11 30  1  0  0  0  0
 12 17  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 32  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  2  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  1  0  0  0  0
 18 35  1  0  0  0  0
 19 21  2  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 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
M  CHG  2   1  -1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
5713121

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
368

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AAAAAgAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHAAAAAAADAiBHgQywPMMEACgAyRiRACCgCAhAiAI2CA4ZJgIIOLAkZGEIAhggADIyAcQgIAOCAAAAAACAAAQAAAAAAQAAAAAAAAAAA==

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
VGLNXCCOYCGRLG-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
416.07495

> <PUBCHEM_MOLECULAR_FORMULA>
C20H21IN2

> <PUBCHEM_MOLECULAR_WEIGHT>
416.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C[N+]1=C(C=CC2=CC=CC=C21)C=CC3=CC=C(C=C3)N(C)C.[I-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[N+]1=C(C=CC2=CC=CC=C21)/C=C/C3=CC=C(C=C3)N(C)C.[I-]

> <PUBCHEM_CACTVS_TPSA>
7.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
416.07495

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
12  17  8
13  18  8
13  19  8
15  20  8
15  21  8
16  17  8
18  20  8
19  21  8
2  4  8
2  5  8
4  6  8
4  9  8
5  7  8
6  12  8
6  8  8
7  8  8
9  16  8

$$$$