sodium 1-amino-4-{[4-(N-methylacetamido)phenyl]amino}-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate

• ChemBase ID: 137232
• Molecular Formular: C23H18N3NaO6S
• Molecular Mass: 487.46029
• Monoisotopic Mass: 487.08140059
• SMILES: CC(=O)N(C)c1ccc(cc1)Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)[O-].[Na+]
• Canonical SMILES: CC(=O)N(c1ccc(cc1)Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)[O-])C.[Na+]
• InChI: InChI=1S/C23H19N3O6S.Na/c1-12(27)26(2)14-9-7-13(8-10-14)25-17-11-18(33(30,31)32)21(24)20-19(17)22(28)15-5-3-4-6-16(15)23(20)29;/h3-11,25H,24H2,1-2H3,(H,30,31,32);/q;+1/p-1
• InChIKey: BUJNIHFICKTDHT-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 1-amino-4-{[4-(N-methylacetamido)phenyl]amino}-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate
• IUPAC Traditional name: sodium 1-amino-4-{[4-(N-methylacetamido)phenyl]amino}-9,10-dioxoanthracene-2-sulfonate
• Synonyms: Acid Blue 41

Database IDs

• CAS Number: 2666-17-3
• EC Number: 220-201-9
• MDL Number: MFCD00001217
• PubChem SID: 162231497
• PubChem CID: 23691003
• Color Index Number: 62130

CALCULATED PROPERTIES

• Acid pKa: -2.9713285
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 1.385982
• LogD (pH = 7.4): 1.3859901
• Log P: 1.976145
• Molar Refractivity: 121.8173 cm^3
• Polarizability: 46.43437 Å^3
• Polar Surface Area: 149.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: CB1055000
• German water hazard class: 3

Product Information

• Compostion: Dye content, 90%
• Empirical Formula (Hill Notation): C23H20N3NaO6S