Mrv1572004251601432D          

 43 47  0  0  0  0            999 V2000
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 20 16  2  0  0  0  0
 21 17  2  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 25 24  1  0  0  0  0
 29  3  1  0  0  0  0
 29  8  1  0  0  0  0
 29  9  1  0  0  0  0
 30  4  1  0  0  0  0
 30 10  1  0  0  0  0
 30 11  1  0  0  0  0
 31  5  1  0  0  0  0
 31 26  1  0  0  0  0
 32 12  1  0  0  0  0
 32 13  1  0  0  0  0
 32 27  1  0  0  0  0
 33 14  1  0  0  0  0
 33 15  1  0  0  0  0
 33 28  1  0  0  0  0
 34 16  1  0  0  0  0
 34 17  1  0  0  0  0
 35 18  1  0  0  0  0
 35 19  1  0  0  0  0
 36 20  1  0  0  0  0
 36 21  1  0  0  0  0
 37 22  1  0  0  0  0
 37 23  1  0  0  0  0
 38 24  1  0  0  0  0
 38 26  1  0  0  0  0
 39 25  1  0  0  0  0
 39 31  1  0  0  0  0
 40 34  2  0  0  0  0
 40 35  1  0  0  0  0
 40 39  1  0  0  0  0
 41  6  1  0  0  0  0
 41 27  1  0  0  0  0
 41 36  2  0  0  0  0
 42  7  1  0  0  0  0
 42 28  1  0  0  0  0
 42 37  1  0  0  0  0
 43 38  1  0  0  0  0
M  CHG  1  41   1
M  END
> <DATABASE_ID>
CHEM005730

> <DATABASE_NAME>
chemdb

> <SMILES>
CCN(CC1CCC(C)CC1)C1CCC(CC1)C(C1CCC(O)CC1C)=C1C=CC(C=C1)=[N+](CC)CC1CCC(C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C40H67N2O/c1-6-41(27-32-12-8-29(3)9-13-32)36-20-16-34(17-21-36)40(39-25-24-38(43)26-31(39)5)35-18-22-37(23-19-35)42(7-2)28-33-14-10-30(4)11-15-33/h16-17,20-21,29-33,35,37-39,43H,6-15,18-19,22-28H2,1-5H3/q+1/b40-34-,41-36+

> <INCHI_KEY>
KDXVTVXLJQZDDQ-XFADOIGVSA-N

> <FORMULA>
C40H67N2O

> <MOLECULAR_WEIGHT>
591.988

> <EXACT_MASS>
591.524791206

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
76.04916119552419

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-ethyl-4-[(4-{ethyl[(4-methylcyclohexyl)methyl]amino}cyclohexyl)(4-hydroxy-2-methylcyclohexyl)methylidene]-N-[(4-methylcyclohexyl)methyl]cyclohexa-2,5-dien-1-iminium

> <ALOGPS_LOGP>
4.38

> <JCHEM_LOGP>
5.714767055528256

> <ALOGPS_LOGS>
-7.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.414199496607

> <JCHEM_PKA_STRONGEST_BASIC>
11.311055866921254

> <JCHEM_POLAR_SURFACE_AREA>
26.48

> <JCHEM_REFRACTIVITY>
199.78060000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.32e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-ethyl-4-[(4-{ethyl[(4-methylcyclohexyl)methyl]amino}cyclohexyl)(4-hydroxy-2-methylcyclohexyl)methylidene]-N-[(4-methylcyclohexyl)methyl]cyclohexa-2,5-dien-1-iminium

> <JCHEM_VEBER_RULE>
1

> <NAME>
FD&C GREEN NO. 3, ALUMINUM LAKE

> <CAS>
977011-88-3

$$$$