disodium 7-benzamido-4-oxo-3-(2-{4-[2-(4-sulfonatophenyl)diazen-1-yl]phenyl}hydrazin-1-ylidene)-3,4-dihydronaphthalene-2-sulfonate

• ChemBase ID: 108180
• Molecular Formular: C29H19N5Na2O8S2
• Molecular Mass: 675.5994
• Monoisotopic Mass: 675.04704316
• SMILES: [Na+].[Na+].[O-]S(=O)(=O)c1ccc(cc1)/N=N/c1ccc(N/N=C/2\C(=O)c3c(cc(NC(=O)c4ccccc4)cc3)C=C2S(=O)(=O)[O-])cc1
• Canonical SMILES: O=C1c2ccc(cc2C=C(/C/1=N/Nc1ccc(cc1)/N=N/c1ccc(cc1)S(=O)(=O)[O-])S(=O)(=O)[O-])NC(=O)c1ccccc1.[Na+].[Na+]
• InChI: InChI=1S/C29H21N5O8S2.2Na/c35-28-25-15-12-23(30-29(36)18-4-2-1-3-5-18)16-19(25)17-26(44(40,41)42)27(28)34-33-21-8-6-20(7-9-21)31-32-22-10-13-24(14-11-22)43(37,38)39;;/h1-17,33H,(H,30,36)(H,37,38,39)(H,40,41,42);;/q;2*+1/p-2
• InChIKey: OTPBDPKSNGORHR-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 7-benzamido-4-oxo-3-(2-{4-[2-(4-sulfonatophenyl)diazen-1-yl]phenyl}hydrazin-1-ylidene)-3,4-dihydronaphthalene-2-sulfonate
• IUPAC Traditional name: dipotassium 7-benzamido-4-oxo-3-(2-{4-[2-(4-sulfonatophenyl)diazen-1-yl]phenyl}hydrazin-1-ylidene)naphthalene-2-sulfonate
• Synonyms: DURAZOL RED

Database IDs

• CAS Number: 2610-11-9
• EC Number: 220-028-9
• PubChem SID: 162095084
• PubChem CID: 9570117

CALCULATED PROPERTIES

• Acid pKa: -2.9418135
• H Acceptors: 12
• H Donor: 2
• LogD (pH = 5.5): 1.2129354
• LogD (pH = 7.4): 1.2127883
• Log P: 2.7195802
• Molar Refractivity: 166.7433 cm^3
• Polarizability: 61.2465 Å^3
• Polar Surface Area: 209.68 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: QK1370000

DETAILS

MP Biomedicals - 05206350

MP Biomedicals Rare Chemical collection