disodium 3-[2-(4-acetamidophenyl)diazen-1-yl]-4-hydroxy-5-(4-methylbenzenesulfonamido)naphthalene-2,7-disulfonate

• ChemBase ID: 136842
• Molecular Formular: C25H20N4Na2O10S3
• Molecular Mass: 678.62164
• Monoisotopic Mass: 678.01369442
• SMILES: Cc1ccc(cc1)S(=O)(=O)Nc1cc(cc2c1c(c(c(c2)S(=O)(=O)[O-])/N=N/c1ccc(cc1)NC(=O)C)O)S(=O)(=O)[O-].[Na+].[Na+]
• Canonical SMILES: CC(=O)Nc1ccc(cc1)/N=N/c1c(O)c2c(cc1S(=O)(=O)[O-])cc(cc2NS(=O)(=O)c1ccc(cc1)C)S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C25H22N4O10S3.2Na/c1-14-3-9-19(10-4-14)40(32,33)29-21-13-20(41(34,35)36)11-16-12-22(42(37,38)39)24(25(31)23(16)21)28-27-18-7-5-17(6-8-18)26-15(2)30;;/h3-13,29,31H,1-2H3,(H,26,30)(H,34,35,36)(H,37,38,39);;/q;2*+1/p-2
• InChIKey: RHEGITQOJDSUSE-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 3-[2-(4-acetamidophenyl)diazen-1-yl]-4-hydroxy-5-(4-methylbenzenesulfonamido)naphthalene-2,7-disulfonate
• IUPAC Traditional name: disodium 3-[2-(4-acetamidophenyl)diazen-1-yl]-4-hydroxy-5-(4-methylbenzenesulfonamido)naphthalene-2,7-disulfonate
• Synonyms: Acid Violet 5

Database IDs

• CAS Number: 10130-48-0
• EC Number: 233-366-7
• MDL Number: MFCD00003947
• PubChem SID: 24852557; 162231110
• PubChem CID: 9575964
• Color Index Number: 18125

CALCULATED PROPERTIES

• Acid pKa: -3.0500655
• H Acceptors: 12
• H Donor: 3
• LogD (pH = 5.5): -1.0914663
• LogD (pH = 7.4): -1.3235267
• Log P: -0.48699206
• Molar Refractivity: 154.5461 cm^3
• Polarizability: 60.336678 Å^3
• Polar Surface Area: 234.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 240 °C (dec.)(lit.)
• Absorption Wavelength: λmax 527 nm

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Empirical Formula (Hill Notation): C25H20N4Na2O10S3