Mrv1572004221603332D          

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M  CHG  4  24   1  49   1  53  -1  55  -1
M  END
> <DATABASE_ID>
CHEM011128

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/2C23H25N2.3C2H2O4/c2*1-24(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;3*3-1(4)2(5)6/h2*5-17H,1-4H3;3*(H,3,4)(H,5,6)/q2*+1;;;/p-2

> <INCHI_KEY>
CNYGFPPAGUCRIC-UHFFFAOYSA-L

> <FORMULA>
C52H54N4O12

> <MOLECULAR_WEIGHT>
927.02

> <EXACT_MASS>
926.373823195

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
39.583623041765506

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.75

> <JCHEM_LOGP>
1.2874672701949212

> <ALOGPS_LOGS>
-6.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
4.516764761036303

> <JCHEM_POLAR_SURFACE_AREA>
6.25

> <JCHEM_REFRACTIVITY>
131.5753

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.39e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis(malachite green) bis(oxalic acid) oxalate

> <JCHEM_VEBER_RULE>
1

> <NAME>
Methanaminium, N-[4-[[4-(dimethylamino)phenyl]phenylmethylene]-2,5-cyclohexadien-1-ylidene]-N-methyl-, ethanedioate, ethanedioate (2:2:1)

> <CAS>
2437-29-8

> <SYNONYMS>
Bis[[4-[4-(dimethylamino)benzhydrylidene]cyclohexa-2,5-dien-1-ylidene]dimethyl- ammonium] oxalate; Malachite green oxalate

$$$$