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

• ChemBase ID: 110280
• Molecular Formular: C39H40N3NaO6S2
• Molecular Mass: 733.87117
• Monoisotopic Mass: 733.2256223
• 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)/c1ccc(cc1)N(C)C
• Canonical SMILES: CC/[N+](=C/1\C=C/C(=C(/c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)[O-])CC)\c2ccc(cc2)N(C)C)/C=C1)/Cc1cccc(c1)S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C39H41N3O6S2.Na/c1-5-41(27-29-9-7-11-37(25-29)49(43,44)45)35-21-15-32(16-22-35)39(31-13-19-34(20-14-31)40(3)4)33-17-23-36(24-18-33)42(6-2)28-30-10-8-12-38(26-30)50(46,47)48;/h7-26H,5-6,27-28H2,1-4H3,(H-,43,44,45,46,47,48);/q;+1/p-1
• InChIKey: AXMCIYLNKNGNOT-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-{[(4-{[4-(dimethylamino)phenyl](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-{[4-(dimethylamino)phenyl](4-{ethyl[(3-sulfonatophenyl)methyl]iminio}cyclohexa-2,5-dien-1-ylidene)methyl}phenyl)(ethyl)amino]methyl}benzenesulfonate
• Synonyms: BENZYL VIOLET 4B

Database IDs

• CAS Number: 1694-09-3
• PubChem SID: 162095860
• PubChem CID: 5284479

CALCULATED PROPERTIES

• Acid pKa: -2.2127023
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 4.063751
• LogD (pH = 7.4): 3.5799508
• Log P: 2.5170257
• Molar Refractivity: 223.7279 cm^3
• Polarizability: 77.584816 Å^3
• Polar Surface Area: 123.89 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05214412

MP Biomedicals Rare Chemical collection