sodium 4-{[4-(ethylamino)-3-methylphenyl][4-(ethylimino)-3-methylcyclohexa-2,5-dien-1-ylidene]methyl}-3-sulfobenzene-1-sulfonate

• ChemBase ID: 109873
• Molecular Formular: C25H27N2NaO6S2
• Molecular Mass: 538.61145
• Monoisotopic Mass: 538.12082288
• SMILES: [Na+].CCNc1ccc(cc1C)/C(=C\1/C=C/C(=N\CC)/C(=C1)C)/c1ccc(cc1S(=O)(=O)O)S(=O)(=O)[O-]
• Canonical SMILES: CC/N=C/1\C=C/C(=C(\c2ccc(cc2S(=O)(=O)O)S(=O)(=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(34(28,29)30)15-24(21)35(31,32)33;/h7-15,26H,5-6H2,1-4H3,(H,28,29,30)(H,31,32,33);/q;+1/p-1
• InChIKey: VVLFAAMTGMGYBS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-{[4-(ethylamino)-3-methylphenyl][4-(ethylimino)-3-methylcyclohexa-2,5-dien-1-ylidene]methyl}-3-sulfobenzene-1-sulfonate
• IUPAC Traditional name: potassium 4-{[4-(ethylamino)-3-methylphenyl][4-(ethylimino)-3-methylcyclohexa-2,5-dien-1-ylidene]methyl}-3-sulfobenzenesulfonate
• Synonyms: CYANOL BLUE

Database IDs

• CAS Number: 2650-17-1
• EC Number: 220-167-5
• PubChem SID: 162095388
• PubChem CID: 43833365

CALCULATED PROPERTIES

• Acid pKa: -2.6180563
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.94817394
• LogD (pH = 7.4): -0.30510527
• Log P: 2.227646
• Molar Refractivity: 150.2477 cm^3
• Polarizability: 53.342365 Å^3
• Polar Surface Area: 135.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 295°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: R:36/37/38
• Safety Statements: S:20-25-26-37/39

DETAILS

MP Biomedicals - 05212841

MP Biomedicals Rare Chemical collection