pentasodium 3-amino-4-[2-(4-{4-[2-(2-amino-3,6-disulfonatonaphthalen-1-yl)diazen-1-yl]-3-sulfonatophenyl}phenyl)diazen-1-yl]naphthalene-2,7-disulfonate

• ChemBase ID: 112751
• Molecular Formular: C32H19N6Na5O15S5
• Molecular Mass: 1002.79831
• Monoisotopic Mass: 1001.90004034
• SMILES: [Na+].[Na+].[Na+].[Na+].[Na+].Nc1c(cc2cc(ccc2c1/N=N/c1ccc(cc1)c1cc(c(cc1)/N=N/c1c2ccc(cc2cc(c1N)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]
• Canonical SMILES: [O-]S(=O)(=O)c1cc2cc(ccc2c(c1N)/N=N/c1ccc(cc1)c1ccc(c(c1)S(=O)(=O)[O-])/N=N/c1c2ccc(cc2cc(c1N)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C32H24N6O15S5.5Na/c33-29-27(57(48,49)50)14-18-11-21(54(39,40)41)6-8-23(18)31(29)37-35-20-4-1-16(2-5-20)17-3-10-25(26(13-17)56(45,46)47)36-38-32-24-9-7-22(55(42,43)44)12-19(24)15-28(30(32)34)58(51,52)53;;;;;/h1-15H,33-34H2,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53);;;;;/q;5*+1/p-5
• InChIKey: RBDJQFKUZPMOFH-UHFFFAOYSA-I

NAMES AND DATABASE IDS

Names

• IUPAC name: pentasodium 3-amino-4-[2-(4-{4-[2-(2-amino-3,6-disulfonatonaphthalen-1-yl)diazen-1-yl]-3-sulfonatophenyl}phenyl)diazen-1-yl]naphthalene-2,7-disulfonate
• IUPAC Traditional name: pentapotassium 3-amino-4-[2-(4-{4-[2-(2-amino-3,6-disulfonatonaphthalen-1-yl)diazen-1-yl]-3-sulfonatophenyl}phenyl)diazen-1-yl]naphthalene-2,7-disulfonate
• Synonyms: TRYPAN RED

Database IDs

• CAS Number: 574-64-1
• PubChem SID: 162098251
• PubChem CID: 73031

CALCULATED PROPERTIES

• Acid pKa: -3.2820718
• H Acceptors: 21
• H Donor: 2
• LogD (pH = 5.5): -7.224091
• LogD (pH = 7.4): -7.2241
• Log P: -5.5546393
• Molar Refractivity: 209.6374 cm^3
• Polarizability: 83.71958 Å^3
• Polar Surface Area: 387.48 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05225639

MP Biomedicals Rare Chemical collection