3,6-bis[2-(2-arsonophenyl)hydrazin-1-ylidene]-4,5-dioxo-3,4,5,6-tetrahydronaphthalene-2,7-disulfonic acid

• ChemBase ID: 106834
• Molecular Formular: C22H18As2N4O14S2
• Molecular Mass: 776.36992
• Monoisotopic Mass: 775.86928528
• SMILES: O[As](=O)(O)c1ccccc1N/N=c/1\c(=O)c2=c(cc1S(=O)(=O)O)cc(/c(=N\Nc1ccccc1[As](=O)(O)O)/c2=O)S(=O)(=O)O
• Canonical SMILES: O=c1c2=c(cc(/c/1=N\Nc1ccccc1[As](=O)(O)O)S(=O)(=O)O)cc(/c(=N/Nc1ccccc1[As](=O)(O)O)/c2=O)S(=O)(=O)O
• InChI: InChI=1S/C22H18As2N4O14S2/c29-21-18-11(9-16(43(37,38)39)19(21)27-25-14-7-3-1-5-12(14)23(31,32)33)10-17(44(40,41)42)20(22(18)30)28-26-15-8-4-2-6-13(15)24(34,35)36/h1-10,25-26H,(H2,31,32,33)(H2,34,35,36)(H,37,38,39)(H,40,41,42)
• InChIKey: TVMZRHVOFZTNET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-bis[2-(2-arsonophenyl)hydrazin-1-ylidene]-4,5-dioxo-3,4,5,6-tetrahydronaphthalene-2,7-disulfonic acid
• IUPAC Traditional name: 3,6-bis[2-(2-arsonophenyl)hydrazin-1-ylidene]-4,5-dioxonaphthalene-2,7-disulfonic acid
• Synonyms: ARSENAZO III; 2,7-Bis(2-arsonophenylazo)-1, 8-dihydroxy-3, 6-naphthalene disulfonic acid; 2,2'-[1, 8-dihydroxy-3,6-disulfo-2, 7-naphthalene-bis(azo)dibenzenearsonic acid; 2,7-DI-o-(ARSONOPHENYLAZO)-1,8-DIHYDROXYNAPHTHALENE-3,6-DISULFONIC ACID

Database IDs

• CAS Number: 1668-00-4
• PubChem SID: 162088312
• PubChem CID: 9810878

CALCULATED PROPERTIES

• Acid pKa: -1.8637013
• H Acceptors: 18
• H Donor: 8
• LogD (pH = 5.5): -7.7974906
• LogD (pH = 7.4): -8.415794
• Log P: 0.7022
• Molar Refractivity: 146.4196 cm^3
• Polarizability: 60.97303 Å^3
• Polar Surface Area: 306.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05201597

MP Biomedicals Rare Chemical collection