disodium 6-methyl-2-(4-{2-[4-(6-methyl-7-sulfonato-1,3-benzothiazol-2-yl)phenyl]diazen-1-yl}phenyl)-1,3-benzothiazole-7-sulfonate

• ChemBase ID: 109691
• Molecular Formular: C28H18N4Na2O6S4
• Molecular Mass: 680.70526
• Monoisotopic Mass: 679.99045688
• SMILES: [Na+].[Na+].Cc1c(c2c(cc1)nc(s2)c1ccc(cc1)/N=N/c1ccc(cc1)c1nc2c(s1)c(c(C)cc2)S(=O)(=O)[O-])S(=O)(=O)[O-]
• Canonical SMILES: Cc1ccc2c(c1S(=O)(=O)[O-])sc(n2)c1ccc(cc1)/N=N/c1ccc(cc1)c1nc2c(s1)c(c(cc2)C)S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C28H20N4O6S4.2Na/c1-15-3-13-21-23(25(15)41(33,34)35)39-27(29-21)17-5-9-19(10-6-17)31-32-20-11-7-18(8-12-20)28-30-22-14-4-16(2)26(24(22)40-28)42(36,37)38;;/h3-14H,1-2H3,(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2
• InChIKey: GRUAQEWEHJNSDG-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 6-methyl-2-(4-{2-[4-(6-methyl-7-sulfonato-1,3-benzothiazol-2-yl)phenyl]diazen-1-yl}phenyl)-1,3-benzothiazole-7-sulfonate
• IUPAC Traditional name: dipotassium 6-methyl-2-(4-{2-[4-(6-methyl-7-sulfonato-1,3-benzothiazol-2-yl)phenyl]diazen-1-yl}phenyl)-1,3-benzothiazole-7-sulfonate
• Synonyms: CHLORAMINE YELLOW

Database IDs

• CAS Number: 14500-83-5
• PubChem SID: 162095405
• PubChem CID: 9961515

CALCULATED PROPERTIES

• Acid pKa: -4.100489
• H Acceptors: 10
• H Donor: 0
• LogD (pH = 5.5): 3.344943
• LogD (pH = 7.4): 3.34499
• Log P: 2.8288362
• Molar Refractivity: 181.8056 cm^3
• Polarizability: 65.21738 Å^3
• Polar Surface Area: 164.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05212229

MP Biomedicals Rare Chemical collection