Mrv1572004191601162D          

 26 27  0  0  0  0            999 V2000
   -3.5724    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.2210    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8579    1.2210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9295    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 14 10  2  0  0  0  0
 15 11  2  0  0  0  0
 16 12  1  0  0  0  0
 17 13  2  0  0  0  0
 18  8  2  0  0  0  0
 18  9  1  0  0  0  0
 19 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  2  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  2  0  0  0  0
 22 17  1  0  0  0  0
 23 18  1  0  0  0  0
 23 19  2  0  0  0  0
 23 20  1  0  0  0  0
 24  1  1  0  0  0  0
 24  2  1  0  0  0  0
 24 21  2  0  0  0  0
 25  3  1  0  0  0  0
 25  4  1  0  0  0  0
 25 22  1  0  0  0  0
M  CHG  2  24   1  26  -1
M  END
> <DATABASE_ID>
CHEM004269

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H25N2.ClH/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4;/h5-17H,1-4H3;1H/q+1;/p-1

> <INCHI_KEY>
FDZZZRQASAIRJF-UHFFFAOYSA-M

> <FORMULA>
C23H25ClN2

> <MOLECULAR_WEIGHT>
364.92

> <EXACT_MASS>
364.1706265

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
39.583623041765506

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.13

> <JCHEM_LOGP>
1.2874672701949212

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
4.516764761036303

> <JCHEM_POLAR_SURFACE_AREA>
6.25

> <JCHEM_REFRACTIVITY>
131.5753

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
malachite green chloride

> <JCHEM_VEBER_RULE>
1

> <NAME>
C.I. Basic Green 4

> <CAS>
569-64-2

> <SYNONYMS>
4-{[4-(dimethylamino)phenyl](phenyl)methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium chloride; malachite green; Malachite green; Methanaminium, N-[4-[[4-(dimethylamino)phenyl]phenylmethylene]-2,5-cyclohexadien-1-ylidene]-N-methyl-, chloride (1:1)

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