disodium 5-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)hydrazin-1-yl]-2-(2-{4-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)hydrazin-1-yl]-2-sulfonatophenyl}ethenyl)benzene-1-sulfonate

• ChemBase ID: 108745
• Molecular Formular: C26H18N4Na2O8S2
• Molecular Mass: 624.55266
• Monoisotopic Mass: 624.03614412
• SMILES: [Na+].[Na+].[O-]S(=O)(=O)c1c(ccc(N/N=C\2/C=CC(=O)C=C2)c1)/C=C/c1c(cc(N/N=C\2/C=CC(=O)C=C2)cc1)S(=O)(=O)[O-]
• Canonical SMILES: O=C1C=C/C(=N/Nc2ccc(c(c2)S(=O)(=O)[O-])/C=C/c2ccc(cc2S(=O)(=O)[O-])N/N=C/2\C=CC(=O)C=C2)/C=C1.[Na+].[Na+]
• InChI: InChI=1S/C26H20N4O8S2.2Na/c31-23-11-7-19(8-12-23)27-29-21-5-3-17(25(15-21)39(33,34)35)1-2-18-4-6-22(16-26(18)40(36,37)38)30-28-20-9-13-24(32)14-10-20;;/h1-16,29-30H,(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2
• InChIKey: RDJCIKZLXHKBPH-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 5-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)hydrazin-1-yl]-2-(2-{4-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)hydrazin-1-yl]-2-sulfonatophenyl}ethenyl)benzene-1-sulfonate
• IUPAC Traditional name: dipotassium 5-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)hydrazin-1-yl]-2-(2-{4-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)hydrazin-1-yl]-2-sulfonatophenyl}ethenyl)benzenesulfonate
• Synonyms: BRILLIANT YELLOW S

Database IDs

• CAS Number: 3051-11-4
• EC Number: 221-267-1
• PubChem SID: 162094701
• PubChem CID: 5702677

CALCULATED PROPERTIES

• Acid pKa: -2.7628481
• H Acceptors: 12
• H Donor: 2
• LogD (pH = 5.5): 0.63235444
• LogD (pH = 7.4): 0.25832486
• Log P: 2.2218888
• Molar Refractivity: 153.9314 cm^3
• Polarizability: 56.13462 Å^3
• Polar Surface Area: 197.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05208591

MP Biomedicals Rare Chemical collection