6-oxo-3-{2-[4-(4-{2-[1-oxo-7-(phenylamino)-3-sulfo-1,2-dihydronaphthalen-2-ylidene]hydrazin-1-yl}phenyl)phenyl]hydrazin-1-ylidene}cyclohexa-1,4-diene-1-carboxylic acid sodium

• ChemBase ID: 108513
• Molecular Formular: C35H25N5NaO7S
• Molecular Mass: 682.65707
• Monoisotopic Mass: 682.13723845
• SMILES: [Na].OC(=O)C1=C/C(=N\Nc2ccc(cc2)c2ccc(N/N=C/3\C(=O)c4c(ccc(Nc5ccccc5)c4)C=C3S(=O)(=O)O)cc2)/C=CC1=O
• Canonical SMILES: OC(=O)C1=C/C(=N\Nc2ccc(cc2)c2ccc(cc2)N/N=C/2\C(=O)c3cc(ccc3C=C2S(=O)(=O)O)Nc2ccccc2)/C=CC1=O.[Na]
• InChI: InChI=1S/C35H25N5O7S.Na/c41-31-17-16-28(20-30(31)35(43)44)39-37-25-11-6-21(7-12-25)22-8-13-26(14-9-22)38-40-33-32(48(45,46)47)18-23-10-15-27(19-29(23)34(33)42)36-24-4-2-1-3-5-24;/h1-20,36-38H,(H,43,44)(H,45,46,47)
• InChIKey: ZAKSMFMRJSRDGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-3-{2-[4-(4-{2-[1-oxo-7-(phenylamino)-3-sulfo-1,2-dihydronaphthalen-2-ylidene]hydrazin-1-yl}phenyl)phenyl]hydrazin-1-ylidene}cyclohexa-1,4-diene-1-carboxylic acid sodium
• IUPAC Traditional name: 6-oxo-3-{2-[4-(4-{2-[1-oxo-7-(phenylamino)-3-sulfonaphthalen-2-ylidene]hydrazin-1-yl}phenyl)phenyl]hydrazin-1-ylidene}cyclohexa-1,4-diene-1-carboxylic acid potassium
• Synonyms: CHLORAZOLB BROWN G

Database IDs

• CAS Number: 3476-90-2
• PubChem SID: 162089298
• PubChem CID: 71299666

CALCULATED PROPERTIES

• Acid pKa: -2.2138064
• H Acceptors: 12
• H Donor: 5
• LogD (pH = 5.5): 3.535883
• LogD (pH = 7.4): 1.595545
• Log P: 5.654012
• Molar Refractivity: 184.9169 cm^3
• Polarizability: 68.70906 Å^3
• Polar Surface Area: 186.62 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05207662

MP Biomedicals Rare Chemical collection