disodium 4-{2-[2,6-dihydroxy-3-(hydroxymethyl)-5-[2-(4-sulfonatonaphthalen-1-yl)diazen-1-yl]phenyl]diazen-1-yl}naphthalene-1-sulfonate

• ChemBase ID: 126265
• Molecular Formular: C27H18N4Na2O9S2
• Molecular Mass: 652.56276
• Monoisotopic Mass: 652.03105874
• SMILES: [Na+].[Na+].Oc1c(cc(CO)c(O)c1/N=N/c1ccc(c2ccccc12)S(=O)(=O)[O-])/N=N/c1ccc(c2ccccc12)S(=O)(=O)[O-]
• Canonical SMILES: OCc1cc(/N=N/c2ccc(c3c2cccc3)S(=O)(=O)[O-])c(c(c1O)/N=N/c1ccc(c2c1cccc2)S(=O)(=O)[O-])O.[Na+].[Na+]
• InChI: InChI=1S/C27H20N4O9S2.2Na/c32-14-15-13-22(30-28-20-9-11-23(41(35,36)37)18-7-3-1-5-16(18)20)27(34)25(26(15)33)31-29-21-10-12-24(42(38,39)40)19-8-4-2-6-17(19)21;;/h1-13,32-34H,14H2,(H,35,36,37)(H,38,39,40);;/q;2*+1/p-2
• InChIKey: BIRIBMFCDVVRKL-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 4-{2-[2,6-dihydroxy-3-(hydroxymethyl)-5-[2-(4-sulfonatonaphthalen-1-yl)diazen-1-yl]phenyl]diazen-1-yl}naphthalene-1-sulfonate
• IUPAC Traditional name: disodium 4-{2-[2,6-dihydroxy-3-(hydroxymethyl)-5-[2-(4-sulfonatonaphthalen-1-yl)diazen-1-yl]phenyl]diazen-1-yl}naphthalene-1-sulfonate
• Synonyms: Chocolate Brown HT; Food Brown 3, C.I. 20285, E155; Brown HT

Database IDs

• CAS Number: 4553-89-3
• PubChem SID: 162220604
• PubChem CID: 6536776
• CHEMBL: 1697823
• Chemspider ID: 21172062
• Wikipedia Title: Brown_HT

CALCULATED PROPERTIES

• Acid pKa: -3.5197005
• H Acceptors: 13
• H Donor: 3
• LogD (pH = 5.5): 0.91741145
• LogD (pH = 7.4): -0.17568903
• Log P: 1.5639682
• Molar Refractivity: 157.3757 cm^3
• Polarizability: 60.511463 Å^3
• Polar Surface Area: 224.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false