tetrasodium 3-(2-{4-[({4-[2-(4,8-disulfonatonaphthalen-2-yl)diazen-1-yl]-3-methylphenyl}carbamoyl)amino]-2-methylphenyl}diazen-1-yl)naphthalene-1,5-disulfonate

• ChemBase ID: 148132
• Molecular Formular: C35H24N6Na4O13S4
• Molecular Mass: 956.81654
• Monoisotopic Mass: 955.98749598
• SMILES: Cc1cc(ccc1/N=N/c1cc2c(cccc2S(=O)(=O)[O-])c(c1)S(=O)(=O)[O-])NC(=O)Nc1ccc(c(c1)C)/N=N/c1cc2c(cccc2S(=O)(=O)[O-])c(c1)S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)/N=N/c1cc2c(c(c1)S(=O)(=O)[O-])cccc2S(=O)(=O)[O-])Nc1ccc(c(c1)C)/N=N/c1cc2c(c(c1)S(=O)(=O)[O-])cccc2S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C35H28N6O13S4.4Na/c1-19-13-21(9-11-29(19)40-38-23-15-27-25(33(17-23)57(49,50)51)5-3-7-31(27)55(43,44)45)36-35(42)37-22-10-12-30(20(2)14-22)41-39-24-16-28-26(34(18-24)58(52,53)54)6-4-8-32(28)56(46,47)48;;;;/h3-18H,1-2H3,(H2,36,37,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/p-4
• InChIKey: XRFRTDKENRGSSX-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrasodium 3-(2-{4-[({4-[2-(4,8-disulfonatonaphthalen-2-yl)diazen-1-yl]-3-methylphenyl}carbamoyl)amino]-2-methylphenyl}diazen-1-yl)naphthalene-1,5-disulfonate
• IUPAC Traditional name: tetrasodium 3-(2-{4-[({4-[2-(4,8-disulfonatonaphthalen-2-yl)diazen-1-yl]-3-methylphenyl}carbamoyl)amino]-2-methylphenyl}diazen-1-yl)naphthalene-1,5-disulfonate
• Synonyms: Direct yellow 50

Database IDs

• CAS Number: 3214-47-9
• EC Number: 221-728-7
• MDL Number: MFCD00003997
• PubChem SID: 24852027; 162242309
• PubChem CID: 18575
• Color Index Number: 29025

CALCULATED PROPERTIES

• Acid pKa: -3.1361942
• H Acceptors: 17
• H Donor: 2
• LogD (pH = 5.5): -1.8457155
• LogD (pH = 7.4): -1.8457732
• Log P: -0.046997383
• Molar Refractivity: 215.6768 cm^3
• Polarizability: 83.23498 Å^3
• Polar Surface Area: 319.37 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 390 nm

Safety Information

• German water hazard class: 3

Product Information

• Compostion: Dye content, 40%
• Empirical Formula (Hill Notation): C35H24N6Na4O13S4

DETAILS

Sigma Aldrich - 201898

Packaging
100 g in glass bottle