disodium 5-[2-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl)diazen-1-yl]-2-{4-[2-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl)diazen-1-yl]-2-sulfonatophenyl}benzene-1-sulfonate

• ChemBase ID: 158542
• Molecular Formular: C32H24N8Na2O8S2
• Molecular Mass: 758.6913
• Monoisotopic Mass: 758.09539033
• SMILES: CC1=NN(C(=O)C1/N=N/c1cc(c(cc1)c1c(cc(cc1)/N=N/C1C(=O)N(N=C1C)c1ccccc1)S(=O)(=O)[O-])S(=O)(=O)[O-])c1ccccc1.[Na+].[Na+]
• Canonical SMILES: CC1=NN(C(=O)C1/N=N/c1ccc(c(c1)S(=O)(=O)[O-])c1ccc(cc1S(=O)(=O)[O-])/N=N/C1C(=NN(C1=O)c1ccccc1)C)c1ccccc1.[Na+].[Na+]
• InChI: InChI=1S/C32H26N8O8S2.2Na/c1-19-29(31(41)39(37-19)23-9-5-3-6-10-23)35-33-21-13-15-25(27(17-21)49(43,44)45)26-16-14-22(18-28(26)50(46,47)48)34-36-30-20(2)38-40(32(30)42)24-11-7-4-8-12-24;;/h3-18,29-30H,1-2H3,(H,43,44,45)(H,46,47,48);;/q;2*+1/p-2
• InChIKey: ZRYQXQUPWQNYSX-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 5-[2-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl)diazen-1-yl]-2-{4-[2-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl)diazen-1-yl]-2-sulfonatophenyl}benzene-1-sulfonate
• IUPAC Traditional name: disodium 5-[2-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazen-1-yl]-2-{4-[2-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazen-1-yl]-2-sulfonatophenyl}benzenesulfonate
• Synonyms: Acid Yellow 42

Database IDs

• CAS Number: 6375-55-9
• EC Number: 228-940-9
• MDL Number: MFCD00003139
• PubChem SID: 162252678
• PubChem CID: 22866
• Color Index Number: 22910

CALCULATED PROPERTIES

• Log P: 1.3224262
• Molar Refractivity: 180.389 cm^3
• Polarizability: 69.9984 Å^3
• Polar Surface Area: 229.18 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false
• Acid pKa: -3.0060012
• H Acceptors: 14
• H Donor: 0
• LogD (pH = 5.5): 0.51782095
• LogD (pH = 7.4): 0.5178106

PROPERTIES

Physical Property

• Melting Point: 263 °C (dec.)(lit.)
• Absorption Wavelength: λmax 410 nm

Safety Information

• RTECS: DV3910000
• German water hazard class: 3

Product Information

• Compostion: Dye content, 25%
• Empirical Formula (Hill Notation): C32H24N8Na2O8S2