disodium 4-hydroxy-7-[({5-hydroxy-6-[(E)-2-phenyldiazen-1-yl]-7-sulfonatonaphthalen-2-yl}carbamoyl)amino]-3-[(E)-2-phenyldiazen-1-yl]naphthalene-2-sulfonate

• ChemBase ID: 110082
• Molecular Formular: C33H22N6Na2O9S2
• Molecular Mass: 756.67212
• Monoisotopic Mass: 756.06850688
• SMILES: [Na+].[Na+].Oc1c(/N=N/c2ccccc2)c(cc2cc(NC(=O)Nc3ccc4c(c3)cc(c(/N=N/c3ccccc3)c4O)S(=O)(=O)[O-])ccc12)S(=O)(=O)[O-]
• Canonical SMILES: O=C(Nc1ccc2c(c1)cc(c(c2O)/N=N/c1ccccc1)S(=O)(=O)[O-])Nc1ccc2c(c1)cc(c(c2O)/N=N/c1ccccc1)S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C33H24N6O9S2.2Na/c40-31-25-13-11-23(15-19(25)17-27(49(43,44)45)29(31)38-36-21-7-3-1-4-8-21)34-33(42)35-24-12-14-26-20(16-24)18-28(50(46,47)48)30(32(26)41)39-37-22-9-5-2-6-10-22;;/h1-18,40-41H,(H2,34,35,42)(H,43,44,45)(H,46,47,48);;/q;2*+1/p-2/b38-36+,39-37+
• InChIKey: DSARWKALPGYFTA-PYIFGEPISA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 4-hydroxy-7-[({5-hydroxy-6-[(E)-2-phenyldiazen-1-yl]-7-sulfonatonaphthalen-2-yl}carbamoyl)amino]-3-[(E)-2-phenyldiazen-1-yl]naphthalene-2-sulfonate
• IUPAC Traditional name: dipotassium 4-hydroxy-7-[({5-hydroxy-6-[(E)-2-phenyldiazen-1-yl]-7-sulfonatonaphthalen-2-yl}carbamoyl)amino]-3-[(E)-2-phenyldiazen-1-yl]naphthalene-2-sulfonate
• Synonyms: DIPHENYL ORANGE

Database IDs

• CAS Number: 3626-36-6
• EC Number: 222-838-8
• PubChem SID: 162095561
• PubChem CID: 25113382

CALCULATED PROPERTIES

• Acid pKa: -2.6188145
• H Acceptors: 13
• H Donor: 4
• LogD (pH = 5.5): 2.9112864
• LogD (pH = 7.4): 2.911138
• Log P: 3.8947964
• Molar Refractivity: 190.5546 cm^3
• Polarizability: 71.79389 Å^3
• Polar Surface Area: 245.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05213678

MP Biomedicals Rare Chemical collection