disodium 6-methyl-2-{2-[4-(2-{4-[6-(6-methyl-7-sulfonato-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]phenyl}diazen-1-yl)phenyl]-1,3-benzothiazol-5-yl}-1,3-benzothiazole-7-sulfonate

• ChemBase ID: 109993
• Molecular Formular: C42H24N6Na2O6S6
• Molecular Mass: 947.0461
• Monoisotopic Mass: 945.98769708
• SMILES: [Na+].[Na+].Cc1ccc2nc(sc2c1S(=O)(=O)[O-])c1ccc2sc(nc2c1)c1ccc(cc1)/N=N/c1ccc(cc1)c1nc2c(s1)cc(cc2)c1nc2c(s1)c(c(C)cc2)S(=O)(=O)[O-]
• Canonical SMILES: [O-]S(=O)(=O)c1c(C)ccc2c1sc(n2)c1ccc2c(c1)nc(s2)c1ccc(cc1)/N=N/c1ccc(cc1)c1nc2c(s1)cc(cc2)c1sc2c(n1)ccc(c2S(=O)(=O)[O-])C.[Na+].[Na+]
• InChI: InChI=1S/C42H26N6O6S6.2Na/c1-21-3-15-30-35(37(21)59(49,50)51)57-41(44-30)25-10-18-33-32(19-25)46-40(55-33)24-7-13-28(14-8-24)48-47-27-11-5-23(6-12-27)39-43-29-17-9-26(20-34(29)56-39)42-45-31-16-4-22(2)38(36(31)58-42)60(52,53)54;;/h3-20H,1-2H3,(H,49,50,51)(H,52,53,54);;/q;2*+1/p-2
• InChIKey: IAPWLZNOTXULLS-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 6-methyl-2-{2-[4-(2-{4-[6-(6-methyl-7-sulfonato-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]phenyl}diazen-1-yl)phenyl]-1,3-benzothiazol-5-yl}-1,3-benzothiazole-7-sulfonate
• IUPAC Traditional name: dipotassium 6-methyl-2-{2-[4-(2-{4-[6-(6-methyl-7-sulfonato-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]phenyl}diazen-1-yl)phenyl]-1,3-benzothiazol-5-yl}-1,3-benzothiazole-7-sulfonate
• Synonyms: DURAZOL YELLOW

Database IDs

• CAS Number: 6537-66-2
• PubChem SID: 162095382
• PubChem CID: 81026

CALCULATED PROPERTIES

• Acid pKa: -4.0031157
• H Acceptors: 12
• H Donor: 0
• LogD (pH = 5.5): 7.6748843
• LogD (pH = 7.4): 7.6749816
• Log P: 7.451033
• Molar Refractivity: 274.1502 cm^3
• Polarizability: 96.34888 Å^3
• Polar Surface Area: 190.68 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05213313

MP Biomedicals Rare Chemical collection