sodium 4-{[4-(ethylamino)-3-methylphenyl][4-(ethyliminiumyl)-3-methylcyclohexa-2,5-dien-1-ylidene]methyl}-3-(sulfinatooxy)phenyl sulfite

• ChemBase ID: 130214
• Molecular Formular: C25H27N2NaO6S2
• Molecular Mass: 538.61145
• Monoisotopic Mass: 538.12082288
• SMILES: [Na+].CCNc1ccc(cc1C)/C(=C\1/C=C/C(=[NH+]\CC)/C(=C1)C)/c1ccc(OS(=O)[O-])cc1OS(=O)[O-]
• Canonical SMILES: CC/[NH+]=C/1\C=C/C(=C(\c2ccc(cc2OS(=O)[O-])OS(=O)[O-])/c2ccc(c(c2)C)NCC)/C=C1C.[Na+]
• InChI: InChI=1S/C25H28N2O6S2.Na/c1-5-26-22-11-7-18(13-16(22)3)25(19-8-12-23(27-6-2)17(4)14-19)21-10-9-20(32-34(28)29)15-24(21)33-35(30)31;/h7-15,26H,5-6H2,1-4H3,(H,28,29)(H,30,31);/q;+1/p-1
• InChIKey: NLIVDORGVGAOOJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-{[4-(ethylamino)-3-methylphenyl][4-(ethyliminiumyl)-3-methylcyclohexa-2,5-dien-1-ylidene]methyl}-3-(sulfinatooxy)phenyl sulfite
• IUPAC Traditional name: sodium 4-{[4-(ethylamino)-3-methylphenyl][4-(ethyliminio)-3-methylcyclohexa-2,5-dien-1-ylidene]methyl}-3-(sulfinatooxy)phenyl sulfite
• Synonyms: Acid Blue 147; xylene cyanole; xylene cyanol FF; xylene cyanole FF; C.I. 42135; Xylene cyanol

Database IDs

• CAS Number: 2650-17-1
• PubChem SID: 162224494
• PubChem CID: 57479296
• Chemspider ID: 21106494
• Wikipedia Title: Xylene_cyanol

CALCULATED PROPERTIES

• Acid pKa: -3.1116114
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.86615306
• LogD (pH = 7.4): 0.04682145
• Log P: 1.9213951
• Molar Refractivity: 160.1555 cm^3
• Polarizability: 53.806984 Å^3
• Polar Surface Area: 124.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false