disodium 4-hydroxy-3-[2-(4-{4-[2-(1-hydroxy-4-sulfonatonaphthalen-2-yl)diazen-1-yl]-3-methoxyphenyl}-2-methoxyphenyl)diazen-1-yl]naphthalene-1-sulfonate

• ChemBase ID: 109689
• Molecular Formular: C34H24N4Na2O10S2
• Molecular Mass: 758.6847
• Monoisotopic Mass: 758.07292355
• SMILES: [Na+].[Na+].COc1cc(ccc1/N=N/c1cc(c2ccccc2c1O)S(=O)(=O)[O-])c1ccc(/N=N/c2cc(c3ccccc3c2O)S(=O)(=O)[O-])c(OC)c1
• Canonical SMILES: COc1cc(ccc1/N=N/c1cc(c2c(c1O)cccc2)S(=O)(=O)[O-])c1ccc(c(c1)OC)/N=N/c1cc(c2c(c1O)cccc2)S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C34H26N4O10S2.2Na/c1-47-29-15-19(11-13-25(29)35-37-27-17-31(49(41,42)43)21-7-3-5-9-23(21)33(27)39)20-12-14-26(30(16-20)48-2)36-38-28-18-32(50(44,45)46)22-8-4-6-10-24(22)34(28)40;;/h3-18,39-40H,1-2H3,(H,41,42,43)(H,44,45,46);;/q;2*+1/p-2
• InChIKey: ACPKAJPNUOBWGE-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 4-hydroxy-3-[2-(4-{4-[2-(1-hydroxy-4-sulfonatonaphthalen-2-yl)diazen-1-yl]-3-methoxyphenyl}-2-methoxyphenyl)diazen-1-yl]naphthalene-1-sulfonate
• IUPAC Traditional name: dipotassium 4-hydroxy-3-[2-(4-{4-[2-(1-hydroxy-4-sulfonatonaphthalen-2-yl)diazen-1-yl]-3-methoxyphenyl}-2-methoxyphenyl)diazen-1-yl]naphthalene-1-sulfonate
• Synonyms: CHLORAZOL AZURINE

Database IDs

• CAS Number: 2429-71-2
• PubChem SID: 162088935
• PubChem CID: 6506409

CALCULATED PROPERTIES

• Acid pKa: -2.6826284
• H Acceptors: 14
• H Donor: 2
• LogD (pH = 5.5): 3.0977566
• LogD (pH = 7.4): 3.0975878
• Log P: 3.8899112
• Molar Refractivity: 188.6224 cm^3
• Polarizability: 73.98653 Å^3
• Polar Surface Area: 222.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05212222

MP Biomedicals Rare Chemical collection