Mrv1572004191603092D          

 37 39  0  0  0  0            999 V2000
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    3.8105   -0.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3816   -2.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3342   -0.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053   -2.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    3.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8105   -1.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0960   -2.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3342   -1.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6197   -2.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053    1.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053    2.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    0.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    2.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526   -1.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671   -0.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908   -0.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763   -1.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671   -1.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3816   -0.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1908   -1.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9526    2.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526   -0.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9053   -1.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    1.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    2.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    2.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382   -0.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    3.2771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0960   -1.6729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6197   -1.6729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8141    0.0000    0.0000 Cl  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
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
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 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 19 15  1  0  0  0  0
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 24 23  2  0  0  0  0
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 36 28  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM011096

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.CCN=C1C=CC(=C(C2=CC=C(C=C2)N(CC)CC)C2=CC=C(C=C2)N(CC)CC)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C33H39N3.ClH/c1-6-34-32-24-23-31(29-13-11-12-14-30(29)32)33(25-15-19-27(20-16-25)35(7-2)8-3)26-17-21-28(22-18-26)36(9-4)10-5;/h11-24H,6-10H2,1-5H3;1H

> <INCHI_KEY>
ROVRRJSRRSGUOL-UHFFFAOYSA-N

> <FORMULA>
C33H40ClN3

> <MOLECULAR_WEIGHT>
514.15

> <EXACT_MASS>
513.291076

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
58.66977965877431

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[4-(diethylamino)phenyl][4-(ethylimino)-1,4-dihydronaphthalen-1-ylidene]methyl}-N,N-diethylaniline hydrochloride

> <ALOGPS_LOGP>
7.85

> <JCHEM_LOGP>
7.629857391333331

> <ALOGPS_LOGS>
-6.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.333053074770342

> <JCHEM_POLAR_SURFACE_AREA>
18.84

> <JCHEM_REFRACTIVITY>
168.62130000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.54e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[4-(diethylamino)phenyl][4-(ethylimino)naphthalen-1-ylidene]methyl}-N,N-diethylaniline hydrochloride

> <JCHEM_VEBER_RULE>
1

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

> <CAS>
2390-60-5

> <SYNONYMS>
4-{[4-(diethylamino)phenyl][4-(ethylamino)naphthalen-1-yl]methylidene}-N,N-diethylcyclohexa-2,5-dien-1-iminium chloride; Basic Blue 7

$$$$