3-[(E)-2-[4-(phenylamino)naphthalen-1-yl]diazen-1-yl]naphthalene-2,6-disulfonic acid

• ChemBase ID: 108937
• Molecular Formular: C26H19N3O6S2
• Molecular Mass: 533.57556
• Monoisotopic Mass: 533.07152734
• SMILES: OS(=O)(=O)c1cc2c(cc1)cc(c(c2)/N=N/c1ccc(Nc2ccccc2)c2c1cccc2)S(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)c1cc2ccc(cc2cc1/N=N/c1ccc(c2c1cccc2)Nc1ccccc1)S(=O)(=O)O
• InChI: InChI=1S/C26H19N3O6S2/c30-36(31,32)20-11-10-17-16-26(37(33,34)35)25(15-18(17)14-20)29-28-24-13-12-23(21-8-4-5-9-22(21)24)27-19-6-2-1-3-7-19/h1-16,27H,(H,30,31,32)(H,33,34,35)/b29-28+
• InChIKey: UMZJOYSJYIDKDN-ZQHSETAFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(E)-2-[4-(phenylamino)naphthalen-1-yl]diazen-1-yl]naphthalene-2,6-disulfonic acid
• IUPAC Traditional name: 3-[(E)-2-[4-(phenylamino)naphthalen-1-yl]diazen-1-yl]naphthalene-2,6-disulfonic acid
• Synonyms: αMINE RED R

Database IDs

• CAS Number: 57322-42-6
• PubChem SID: 162094477
• PubChem CID: 93633

CALCULATED PROPERTIES

• Acid pKa: -2.8453176
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): 1.4070477
• LogD (pH = 7.4): 1.4070348
• Log P: 2.3834853
• Molar Refractivity: 143.0086 cm^3
• Polarizability: 56.450233 Å^3
• Polar Surface Area: 145.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05209290

MP Biomedicals Rare Chemical collection