disodium 3-[2-(4-acetamidophenyl)diazen-1-yl]-4-hydroxy-7-({[5-hydroxy-6-(2-phenyldiazen-1-yl)-7-sulfonatonaphthalen-2-yl]carbamoyl}amino)naphthalene-2-sulfonate

• ChemBase ID: 147416
• Molecular Formular: C35H25N7Na2O10S2
• Molecular Mass: 813.72344
• Monoisotopic Mass: 813.0899706
• SMILES: CC(=O)Nc1ccc(cc1)/N=N/c1c(cc2cc(ccc2c1O)NC(=O)Nc1ccc2c(c1)cc(c(c2O)/N=N/c1ccccc1)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
• Canonical SMILES: O=C(Nc1ccc2c(c1)cc(c(c2O)/N=N/c1ccccc1)S(=O)(=O)[O-])Nc1ccc2c(c1)cc(c(c2O)/N=N/c1ccc(cc1)NC(=O)C)S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C35H27N7O10S2.2Na/c1-19(43)36-22-7-9-24(10-8-22)40-42-32-30(54(50,51)52)18-21-16-26(12-14-28(21)34(32)45)38-35(46)37-25-11-13-27-20(15-25)17-29(53(47,48)49)31(33(27)44)41-39-23-5-3-2-4-6-23;;/h2-18,44-45H,1H3,(H,36,43)(H2,37,38,46)(H,47,48,49)(H,50,51,52);;/q;2*+1/p-2
• InChIKey: NLMHXPDMNXMQBY-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 3-[2-(4-acetamidophenyl)diazen-1-yl]-4-hydroxy-7-({[5-hydroxy-6-(2-phenyldiazen-1-yl)-7-sulfonatonaphthalen-2-yl]carbamoyl}amino)naphthalene-2-sulfonate
• IUPAC Traditional name: disodium 3-[2-(4-acetamidophenyl)diazen-1-yl]-4-hydroxy-7-({[5-hydroxy-6-(2-phenyldiazen-1-yl)-7-sulfonatonaphthalen-2-yl]carbamoyl}amino)naphthalene-2-sulfonate
• Synonyms: Direct Red 23

Database IDs

• CAS Number: 3441-14-3
• EC Number: 222-348-4
• MDL Number: MFCD00003946
• PubChem SID: 24852734; 162241604
• PubChem CID: 44153408
• Color Index Number: 29160

CALCULATED PROPERTIES

• Acid pKa: -2.6050558
• H Acceptors: 14
• H Donor: 5
• LogD (pH = 5.5): 2.1489952
• LogD (pH = 7.4): 2.1488483
• Log P: 3.0402496
• Molar Refractivity: 205.4176 cm^3
• Polarizability: 76.705605 Å^3
• Polar Surface Area: 274.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 507 nm

Safety Information

• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Compostion: Dye content, 30%
• Empirical Formula (Hill Notation): C35H25N7Na2O10S2

DETAILS

Sigma Aldrich - 212490

Packaging
50 g in glass bottle