Molecular Structure of Benzoic acid,5-[2-[4'-[2-[2,4-diamino-5-[2-(4-sulfophenyl)diazenyl]phenyl]diazenyl][1,1'-biphenyl]-4-yl]diazenyl]-2-hydroxy-,sodium salt (1:2) (CAS NO.3811-71-0):
IUPAC Name: disodium 4-[4-[4-[2,4-diamino-5-(4-sulfonatophenyl)diazenylphenyl]diazenylphenyl]phenyl]diazenyl-
2-hydroxybenzoate
Empirical Formula: C31H22N8Na2O6S
Molecular Weight: 680.6009
ACD/LogP: 7.91
of Rule of 5 Violations: 4
ACD/LogD (pH 5.5): 3.41
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 5.5): 19
ACD/BCF (pH 7.4): 18.99
ACD/KOC (pH 5.5): 15.07
ACD/KOC (pH 7.4): 15.06
H bond acceptors: 14
H bond donors: 7
Freely Rotating Bonds: 12
EINECS: 223-294-4
Product Categories: Dyes and Pigments
Benzoic acid,5-[2-[4'-[2-[2,4-diamino-5-[2-(4-sulfophenyl)diazenyl]phenyl]diazenyl][1,1'-biphenyl]-4-yl]diazenyl]-2-hydroxy-,sodium salt (1:2) , with CAS number of 3811-71-0, can be called Airedale Brown GWD ; Amanil Brown D3G ; Atlantic Brown 3GN ; Azine Brown 2RG ; Azine Brown 3G ; Azocard Brown 3G ; Azocard Brown 3GR .
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