diammonium 3-{[ethyl({4-[(4-{ethyl[(3-sulfonatophenyl)methyl]iminiumyl}cyclohexa-2,5-dien-1-ylidene)(2-sulfonatophenyl)methyl]phenyl})amino]methyl}benzene-1-sulfonate

• ChemBase ID: 110356
• Molecular Formular: C37H42N4O9S3
• Molecular Mass: 782.94578
• Monoisotopic Mass: 782.21139194
• SMILES: [NH4+].[NH4+].CCN(Cc1cc(ccc1)S(=O)(=O)[O-])c1ccc(cc1)/C(=C\1/C=C/C(=[N+](\CC)/Cc2cc(ccc2)S(=O)(=O)[O-])/C=C1)/c1ccccc1S(=O)(=O)[O-]
• Canonical SMILES: CC/[N+](=C/1\C=C/C(=C(\c2ccccc2S(=O)(=O)[O-])/c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)[O-])CC)/C=C1)/Cc1cccc(c1)S(=O)(=O)[O-].[NH4+].[NH4+]
• InChI: InChI=1S/C37H36N2O9S3.2H3N/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45;;/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48);2*1H3
• InChIKey: HMEKVHWROSNWPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diammonium 3-{[ethyl({4-[(4-{ethyl[(3-sulfonatophenyl)methyl]iminiumyl}cyclohexa-2,5-dien-1-ylidene)(2-sulfonatophenyl)methyl]phenyl})amino]methyl}benzene-1-sulfonate
• IUPAC Traditional name: diammonium 3-{[ethyl({4-[(4-{ethyl[(3-sulfonatophenyl)methyl]iminio}cyclohexa-2,5-dien-1-ylidene)(2-sulfonatophenyl)methyl]phenyl})amino]methyl}benzenesulfonate
• Synonyms: Acid Blue 9, Alphazurine FG; ERIOGLAUCINE A

Database IDs

• CAS Number: 2650-18-2
• EC Number: 220-168-0
• PubChem SID: 162096430
• PubChem CID: 17559

CALCULATED PROPERTIES

• Acid pKa: -2.3562424
• H Acceptors: 10
• H Donor: 0
• LogD (pH = 5.5): 0.343638
• LogD (pH = 7.4): 0.26466978
• Log P: 2.649556
• Molar Refractivity: 218.8001 cm^3
• Polarizability: 77.27969 Å^3
• Polar Surface Area: 177.85 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05214669

MP Biomedicals Rare Chemical collection