5702759
  -OEChem-04162406172D

 47 48  0     0  0  0  0  0  0999 V2000
    5.0814    0.0000    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
    3.2018    5.6408    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.2640    4.1408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    6.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    6.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    4.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    7.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    7.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    7.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    5.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    5.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    7.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    4.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    6.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    7.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6659    5.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3979    4.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5319    6.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6659    4.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3979    5.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5319    4.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1300    4.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2640    3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4138    4.0582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8124    4.7485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6047    7.4508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    8.2608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    4.9862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    5.0208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    8.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0258    4.6777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7988    3.8308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6458    3.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    6.7608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5319    6.7608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1289    4.3308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9349    5.9508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5319    3.5208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4400    4.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6669    4.9508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8200    5.1777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6440    3.1408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2640    2.5208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8840    3.1408    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  6  1  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  7  1  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  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  2  0  0  0  0
 11 30  1  0  0  0  0
 12 16  1  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 16  2  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  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>
5702759

> <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>
AAADceB7AAAAAgAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHAAAAAAADAjBHgQywPMMEACgAyRiRACCgCAhAiAI2CA4ZJgIIOLAkZGEIAhggADIyAcQgIAOCAAAAAACAAAQAAAAAAQAAAAAAAAAAA==

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
JOLANDVPGMEGLK-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
430.09060

> <PUBCHEM_MOLECULAR_FORMULA>
C21H23IN2

> <PUBCHEM_MOLECULAR_WEIGHT>
430.3

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[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>
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
12  16  8
14  16  8
17  19  8
17  20  8
18  21  8
18  22  8
19  21  8
2  4  8
2  5  8
20  22  8
4  10  8
4  7  8
5  8  8
7  12  8
7  9  8
8  9  8

$$$$