6-amino-5-(2-{4-[({4-[2-(2-amino-8-hydroxy-6-sulfonaphthalen-1-yl)diazen-1-yl]-3-sulfophenyl}carbamoyl)amino]-2-sulfophenyl}diazen-1-yl)-4-hydroxynaphthalene-2-sulfonic acid

• ChemBase ID: 106910
• Molecular Formular: C33H26N8O15S4
• Molecular Mass: 902.86414
• Monoisotopic Mass: 902.04004617
• SMILES: Nc1c(/N=N/c2ccc(NC(=O)Nc3ccc(/N=N/c4c(N)ccc5c4c(O)cc(c5)S(=O)(=O)O)c(c3)S(=O)(=O)O)cc2S(=O)(=O)O)c2c(cc1)cc(cc2O)S(=O)(=O)O
• Canonical SMILES: O=C(Nc1ccc(c(c1)S(=O)(=O)O)/N=N/c1c(N)ccc2c1c(O)cc(c2)S(=O)(=O)O)Nc1ccc(c(c1)S(=O)(=O)O)/N=N/c1c(N)ccc2c1c(O)cc(c2)S(=O)(=O)O
• InChI: InChI=1S/C33H26N8O15S4/c34-21-5-1-15-9-19(57(45,46)47)13-25(42)29(15)31(21)40-38-23-7-3-17(11-27(23)59(51,52)53)36-33(44)37-18-4-8-24(28(12-18)60(54,55)56)39-41-32-22(35)6-2-16-10-20(58(48,49)50)14-26(43)30(16)32/h1-14,42-43H,34-35H2,(H2,36,37,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)
• InChIKey: PGWPNHMAKPHTMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-5-(2-{4-[({4-[2-(2-amino-8-hydroxy-6-sulfonaphthalen-1-yl)diazen-1-yl]-3-sulfophenyl}carbamoyl)amino]-2-sulfophenyl}diazen-1-yl)-4-hydroxynaphthalene-2-sulfonic acid
• IUPAC Traditional name: 6-amino-5-(2-{4-[({4-[2-(2-amino-8-hydroxy-6-sulfonaphthalen-1-yl)diazen-1-yl]-3-sulfophenyl}carbamoyl)amino]-2-sulfophenyl}diazen-1-yl)-4-hydroxynaphthalene-2-sulfonic acid
• Synonyms: Benzo Fast Pink 2 BL; DIRECT RED 75; CHLORAZOL FAST PINK

Database IDs

• CAS Number: 2829-43-8
• EC Number: 220-593-1
• PubChem SID: 162094536
• PubChem CID: 5473554

CALCULATED PROPERTIES

• Acid pKa: -3.0479875
• H Acceptors: 21
• H Donor: 10
• LogD (pH = 5.5): -5.1462317
• LogD (pH = 7.4): -5.6446233
• Log P: 4.3680406
• Molar Refractivity: 223.4438 cm^3
• Polarizability: 83.75096 Å^3
• Polar Surface Area: 400.55 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05201859

MP Biomedicals Rare Chemical collection