disodium 4-amino-3-[2-(4-{4-[2-(1-hydroxy-4-sulfonatonaphthalen-2-yl)diazen-1-yl]phenyl}phenyl)diazen-1-yl]naphthalene-1-sulfonate

• ChemBase ID: 107829
• Molecular Formular: C32H21N5Na2O7S2
• Molecular Mass: 697.64798
• Monoisotopic Mass: 697.0677786
• SMILES: [Na+].[Na+].Nc1c(cc(c2c1cccc2)S(=O)(=O)[O-])/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1cc(c2ccccc2c1O)S(=O)(=O)[O-]
• Canonical SMILES: Nc1c(/N=N/c2ccc(cc2)c2ccc(cc2)/N=N/c2cc(c3c(c2O)cccc3)S(=O)(=O)[O-])cc(c2c1cccc2)S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C32H23N5O7S2.2Na/c33-31-25-7-3-1-5-23(25)29(45(39,40)41)17-27(31)36-34-21-13-9-19(10-14-21)20-11-15-22(16-12-20)35-37-28-18-30(46(42,43)44)24-6-2-4-8-26(24)32(28)38;;/h1-18,38H,33H2,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2
• InChIKey: ZWYHVBGOBINPHN-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 4-amino-3-[2-(4-{4-[2-(1-hydroxy-4-sulfonatonaphthalen-2-yl)diazen-1-yl]phenyl}phenyl)diazen-1-yl]naphthalene-1-sulfonate
• IUPAC Traditional name: dipotassium 4-amino-3-[2-(4-{4-[2-(1-hydroxy-4-sulfonatonaphthalen-2-yl)diazen-1-yl]phenyl}phenyl)diazen-1-yl]naphthalene-1-sulfonate
• Synonyms: CONGO RUBIN; ERIE GARNET

Database IDs

• CAS Number: 2429-70-1
• EC Number: 219-381-1
• PubChem SID: 162093716
• PubChem CID: 5487674

CALCULATED PROPERTIES

• Acid pKa: -5.3219604
• H Acceptors: 12
• H Donor: 2
• LogD (pH = 5.5): 2.8877482
• LogD (pH = 7.4): 2.887654
• Log P: 4.047051
• Molar Refractivity: 178.4155 cm^3
• Polarizability: 69.46126 Å^3
• Polar Surface Area: 210.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05213299

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05205165

MP Biomedicals Rare Chemical collection