Direct Blue 3 free acid

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Basic information

CAS: 25180-20-5
Standard SMILES: Cc1cc(-c2ccc(N=Nc3c(S(=O)(=O)O)cc4cc(N)ccc4c3O)c(C)c2)ccc1N=Nc1cc(S(=O)(=O)O)c2ccccc2c1O
InChIKey: HUCQGVZBBHHYNU-UHFFFAOYSA-N
Molecular formula: C34H27N5O8S2
Average molar mass: 697.7 g/mol
Monoisotopic mass: 697.13010518

Names & identifiers

Preferred name: Direct Blue 3 free acid
IUPAC: 7-amino-4-hydroxy-3-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]naphthalene-2-sulfonic acid

Names & synonyms

Direct Blue 3 free acidCI direct Blue 3 free acidC.i. direct Blue 3 free acidDG57944BB8UNII-DG57944BB825180-20-51-Naphthalenesulfonic acid, 3-(2-(4'-(2-(6-amino-1-hydroxy-3-sulfo-2-naphthalenyl)diazenyl)-3,3'-dimethyl(1,1'-biphenyl)-4-yl)diazenyl)-4-hydroxy-3-(2-(4'-(2-(6-Amino-1-hydroxy-3-sulfo-2-naphthalenyl)diazenyl)-3,3'-dimethyl(1,1'-biphenyl)-4-yl)diazenyl)-4-hydroxy-1-naphthalenesulfonic acid

Database identifiers

CAS: 25180-20-5
PubChem CID: 134544
UNII: DG57944BB8

Properties

Computed structural properties

XLogP: 6.4
Topological polar surface area: 241 Å²
Hydrogen bond donors: 5
Hydrogen bond acceptors: 13
Rotatable bonds: 7
Heavy atoms: 49
Formal charge: 0
Complexity: 1,420

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Compound notes

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