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-6-yl}-1,3-benzothiazole-7-sulfonate

• ChemBase ID: 104949
• Molecular Formular: C42H24N6Na2O6S6
• Molecular Mass: 947.0461
• Monoisotopic Mass: 945.98769708
• SMILES: [Na+].[Na+].Cc1c(c2c(cc1)nc(s2)c1cc2c(cc1)nc(s2)c1ccc(cc1)/N=N/c1ccc(cc1)c1nc2c(s1)cc(cc2)c1nc2c(s1)c(c(C)cc2)S(=O)(=O)[O-])S(=O)(=O)[O-]
• Canonical SMILES: Cc1ccc2c(c1S(=O)(=O)[O-])sc(n2)c1ccc2c(c1)sc(n2)c1ccc(cc1)/N=N/c1ccc(cc1)c1nc2c(s1)cc(cc2)c1nc2c(s1)c(c(cc2)C)S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C42H26N6O6S6.2Na/c1-21-3-15-31-35(37(21)59(49,50)51)57-41(45-31)25-9-17-29-33(19-25)55-39(43-29)23-5-11-27(12-6-23)47-48-28-13-7-24(8-14-28)40-44-30-18-10-26(20-34(30)56-40)42-46-32-16-4-22(2)38(36(32)58-42)60(52,53)54;;/h3-20H,1-2H3,(H,49,50,51)(H,52,53,54);;/q;2*+1/p-2
• InChIKey: ZZMVQXGPIIXLMO-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-6-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-6-yl}-1,3-benzothiazole-7-sulfonate
• Synonyms: C.I. 19556; DIRECT YELLOW 29

Database IDs

• CAS Number: 6537-66-2
• EC Number: 229-448-7
• PubChem SID: 162093323
• PubChem CID: 44134685

CALCULATED PROPERTIES

• Acid pKa: -3.231497
• H Acceptors: 12
• H Donor: 0
• LogD (pH = 5.5): 7.6748905
• LogD (pH = 7.4): 7.6749816
• Log P: 7.4681096
• Molar Refractivity: 274.1502 cm^3
• Polarizability: 96.34814 Å^3
• Polar Surface Area: 190.68 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)

Product Information

• Purity: Dye Content ~60%

DETAILS

MP Biomedicals - 02157874

C.I. 19556
Dye content: ~60%