5-[(Z)-2-(4-aminonaphthalen-1-yl)diazen-1-yl]-2-(2-{4-[(Z)-2-(4-aminonaphthalen-1-yl)diazen-1-yl]-2-sulfophenyl}ethenyl)benzene-1-sulfonic acid

• ChemBase ID: 162163
• Molecular Formular: C34H26N6O6S2
• Molecular Mass: 678.73684
• Monoisotopic Mass: 678.13552458
• SMILES: c1cc(c2c(c1/N=N\c1ccc(c(c1)S(=O)(=O)O)/C=C/c1ccc(cc1S(=O)(=O)O)/N=N\c1c3c(c(cc1)N)cccc3)cccc2)N
• Canonical SMILES: Nc1ccc(c2c1cccc2)/N=N\c1ccc(c(c1)S(=O)(=O)O)/C=C/c1ccc(cc1S(=O)(=O)O)/N=N\c1ccc(c2c1cccc2)N
• InChI: InChI=1S/C34H26N6O6S2/c35-29-15-17-31(27-7-3-1-5-25(27)29)39-37-23-13-11-21(33(19-23)47(41,42)43)9-10-22-12-14-24(20-34(22)48(44,45)46)38-40-32-18-16-30(36)26-6-2-4-8-28(26)32/h1-20H,35-36H2,(H,41,42,43)(H,44,45,46)/b10-9?,39-37-,40-38-
• InChIKey: BEOHKTZPLVXCFG-VMQHJGGDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(Z)-2-(4-aminonaphthalen-1-yl)diazen-1-yl]-2-(2-{4-[(Z)-2-(4-aminonaphthalen-1-yl)diazen-1-yl]-2-sulfophenyl}ethenyl)benzene-1-sulfonic acid
• IUPAC Traditional name: 5-[(Z)-2-(4-aminonaphthalen-1-yl)diazen-1-yl]-2-(2-{4-[(Z)-2-(4-aminonaphthalen-1-yl)diazen-1-yl]-2-sulfophenyl}ethenyl)benzenesulfonic acid
• Synonyms: 2,2'-(1,2-Ethenediyl)bis[5-[2-(4-amino-1-naphthalenyl)diazenyl]benzenesulfonic Acid; 4,4'-Bis[(4-amino-1-naphthyl)azo]-2,2'-stilbenedisulfonic Acid; NSC 5067; 4,4'-Bis(4-amino-1-naphthylazo)-2,2'-stilbenedisulfonic Acid, 90%

Database IDs

• CAS Number: 5463-64-9
• PubChem SID: 162256298
• PubChem CID: 94848

CALCULATED PROPERTIES

• Acid pKa: -2.9220304
• H Acceptors: 12
• H Donor: 4
• LogD (pH = 5.5): 3.2040513
• LogD (pH = 7.4): 3.057039
• Log P: 7.2861366
• Molar Refractivity: 193.697 cm^3
• Polarizability: 72.40257 Å^3
• Polar Surface Area: 210.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Black Solid
• Melting Point: >300°C

Safety Information

• Storage Condition: Hygroscopic, Refrigerator, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - B404800

A new indicator for the determination of organic acid anhydrides by the morpholine method.

REFERENCES

• Ruch, J.E., et al.: Anal. Chem., 47, 2057 (1975)