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

• ChemBase ID: 108449
• Molecular Formular: C37H34ClN2NaO6S2
• Molecular Mass: 725.24843
• Monoisotopic Mass: 724.14445078
• SMILES: [Na+].CCN(Cc1cccc(c1)S(=O)(=O)[O-])c1ccc(cc1)/C(=C\1/C=C/C(=[N+](/CC)\Cc2cccc(c2)S(=O)(=O)[O-])/C=C1)/c1ccccc1Cl
• Canonical SMILES: CC/[N+](=C/1\C=C/C(=C(/c2ccccc2Cl)\c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)[O-])CC)/C=C1)/Cc1cccc(c1)S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C37H35ClN2O6S2.Na/c1-3-39(25-27-9-7-11-33(23-27)47(41,42)43)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)38)30-17-21-32(22-18-30)40(4-2)26-28-10-8-12-34(24-28)48(44,45)46;/h5-24H,3-4,25-26H2,1-2H3,(H-,41,42,43,44,45,46);/q;+1/p-1
• InChIKey: SHBDDIJUSNNBLQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-[({4-[(2-chlorophenyl)(4-{ethyl[(3-sulfonatophenyl)methyl]iminiumyl}cyclohexa-2,5-dien-1-ylidene)methyl]phenyl}(ethyl)amino)methyl]benzene-1-sulfonate
• IUPAC Traditional name: potassium 3-[({4-[(2-chlorophenyl)(4-{ethyl[(3-sulfonatophenyl)methyl]iminio}cyclohexa-2,5-dien-1-ylidene)methyl]phenyl}(ethyl)amino)methyl]benzenesulfonate
• Synonyms: NEPTUNE GREEN SG

Database IDs

• CAS Number: 4857-81-2
• EC Number: 225-458-0
• PubChem SID: 162094309
• PubChem CID: 25021982

CALCULATED PROPERTIES

• Acid pKa: -2.2142437
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.142085
• LogD (pH = 7.4): 4.06419
• Log P: 5.382479
• Molar Refractivity: 214.1041 cm^3
• Polarizability: 74.63726 Å^3
• Polar Surface Area: 120.65 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05207411

MP Biomedicals Rare Chemical collection