Mrv1572004191603092D          

 35 36  0  0  0  0            999 V2000
   -0.7355    4.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4079    3.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5513   -0.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1224   -2.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5934   -0.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1644   -2.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7355    3.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6935    3.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5513   -1.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8369   -2.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5934   -1.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8789   -2.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6935    1.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7355    1.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6935   -1.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4079   -0.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500   -0.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7355   -1.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6935    2.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7355    2.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4079   -1.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1224   -0.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1644   -0.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500   -1.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0210    0.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6935   -0.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7355   -0.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0210    2.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1224   -1.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1644   -1.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0210   -0.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0210    3.2636    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8369   -1.6864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8789   -1.6864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9085    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 19 13  2  0  0  0  0
 20 14  2  0  0  0  0
 21 15  1  0  0  0  0
 22 16  2  0  0  0  0
 23 17  1  0  0  0  0
 24 18  2  0  0  0  0
 25 13  1  0  0  0  0
 25 14  1  0  0  0  0
 26 15  2  0  0  0  0
 26 16  1  0  0  0  0
 27 17  2  0  0  0  0
 27 18  1  0  0  0  0
 28 19  1  0  0  0  0
 28 20  1  0  0  0  0
 29 21  2  0  0  0  0
 29 22  1  0  0  0  0
 30 23  2  0  0  0  0
 30 24  1  0  0  0  0
 31 25  2  0  0  0  0
 31 26  1  0  0  0  0
 31 27  1  0  0  0  0
 32  7  1  0  0  0  0
 32  8  1  0  0  0  0
 32 28  2  0  0  0  0
 33  9  1  0  0  0  0
 33 10  1  0  0  0  0
 33 29  1  0  0  0  0
 34 11  1  0  0  0  0
 34 12  1  0  0  0  0
 34 30  1  0  0  0  0
M  CHG  2  32   1  35  -1
M  END
> <DATABASE_ID>
CHEM011095

> <DATABASE_NAME>
chemdb

> <SMILES>
[Cl-].CCN(CC)C1=CC=C(C=C1)C(C1=CC=C(C=C1)N(CC)CC)=C1C=CC(C=C1)=[N+](CC)CC

> <INCHI_IDENTIFIER>
InChI=1S/C31H42N3.ClH/c1-7-32(8-2)28-19-13-25(14-20-28)31(26-15-21-29(22-16-26)33(9-3)10-4)27-17-23-30(24-18-27)34(11-5)12-6;/h13-24H,7-12H2,1-6H3;1H/q+1;/p-1

> <INCHI_KEY>
JVICFMRAVNKDOE-UHFFFAOYSA-M

> <FORMULA>
C31H42ClN3

> <MOLECULAR_WEIGHT>
492.15

> <EXACT_MASS>
491.3067261

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
57.16960327546781

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{bis[4-(diethylamino)phenyl]methylidene}-N,N-diethylcyclohexa-2,5-dien-1-iminium chloride

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
3.536358856861588

> <ALOGPS_LOGS>
-6.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
5.6696977050737045

> <JCHEM_POLAR_SURFACE_AREA>
9.49

> <JCHEM_REFRACTIVITY>
174.49550000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.27e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{bis[4-(diethylamino)phenyl]methylidene}-N,N-diethylcyclohexa-2,5-dien-1-iminium chloride

> <JCHEM_VEBER_RULE>
1

> <NAME>
Ethanaminium, N-[4-[bis[4-(diethylamino)phenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-, chloride

> <CAS>
2390-59-2

$$$$