disodium 4-amino-3-[2-(4-{4-[2-(2-imino-8-oxo-6-sulfonato-2,8-dihydronaphthalen-1-yl)hydrazin-1-yl]phenyl}phenyl)diazen-1-yl]naphthalene-1-sulfonate

• ChemBase ID: 107268
• Molecular Formular: C32H22N6Na2O7S2
• Molecular Mass: 712.66262
• Monoisotopic Mass: 712.07867764
• SMILES: [Na+].[Na+].Nc1c(cc(c2ccccc12)S(=O)(=O)[O-])/N=N/c1ccc(cc1)c1ccc(NNC2=C3C(=O)C=C(C=C3C=CC2=N)S(=O)(=O)[O-])cc1
• Canonical SMILES: N=C1C=CC2=CC(=CC(=O)C2=C1NNc1ccc(cc1)c1ccc(cc1)/N=N/c1cc(c2c(c1N)cccc2)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C32H24N6O7S2.2Na/c33-26-14-9-20-15-23(46(40,41)42)16-28(39)30(20)32(26)38-36-22-12-7-19(8-13-22)18-5-10-21(11-6-18)35-37-27-17-29(47(43,44)45)24-3-1-2-4-25(24)31(27)34;;/h1-17,33,36,38H,34H2,(H,40,41,42)(H,43,44,45);;/q;2*+1/p-2
• InChIKey: WZNGUHVOJYNZAA-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 4-amino-3-[2-(4-{4-[2-(2-imino-8-oxo-6-sulfonato-2,8-dihydronaphthalen-1-yl)hydrazin-1-yl]phenyl}phenyl)diazen-1-yl]naphthalene-1-sulfonate
• IUPAC Traditional name: dipotassium 4-amino-3-[2-(4-{4-[2-(2-imino-8-oxo-6-sulfonatonaphthalen-1-yl)hydrazin-1-yl]phenyl}phenyl)diazen-1-yl]naphthalene-1-sulfonate
• Synonyms: DIAMINE BORDEAUX

Database IDs

• CAS Number: 1937-35-5
• PubChem SID: 162093547
• PubChem CID: 5486644

CALCULATED PROPERTIES

• Acid pKa: -2.2042797
• H Acceptors: 13
• H Donor: 4
• LogD (pH = 5.5): 1.1904335
• LogD (pH = 7.4): 0.7178991
• Log P: 2.1219218
• Molar Refractivity: 205.09 cm^3
• Polarizability: 69.20598 Å^3
• Polar Surface Area: 230.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05203141

MP Biomedicals Rare Chemical collection