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

• ChemBase ID: 106684
• Molecular Formular: C25H27N2NaO6S2
• Molecular Mass: 538.61145
• Monoisotopic Mass: 538.12082288
• SMILES: [Na+].CCNc1ccc(CC/N=C\2/C=C/C(=C/c3ccc(cc3S(=O)(=O)O)S(=O)(=O)[O-])/C=C2C)cc1C
• Canonical SMILES: CCNc1ccc(cc1C)CC/N=C\1/C=C/C(=C/c2ccc(cc2S(=O)(=O)O)S(=O)(=O)[O-])/C=C1C.[Na+]
• InChI: InChI=1S/C25H28N2O6S2.Na/c1-4-26-23-9-5-19(13-17(23)2)11-12-27-24-10-6-20(14-18(24)3)15-21-7-8-22(34(28,29)30)16-25(21)35(31,32)33;/h5-10,13-16,26H,4,11-12H2,1-3H3,(H,28,29,30)(H,31,32,33);/q;+1/p-1
• InChIKey: UQGVMAOBDMCVOQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-{[4-({2-[4-(ethylamino)-3-methylphenyl]ethyl}imino)-3-methylcyclohexa-2,5-dien-1-ylidene]methyl}-3-sulfobenzene-1-sulfonate
• IUPAC Traditional name: potassium 4-{[4-({2-[4-(ethylamino)-3-methylphenyl]ethyl}imino)-3-methylcyclohexa-2,5-dien-1-ylidene]methyl}-3-sulfobenzenesulfonate
• Synonyms: XYLENE CYANOLE F.F.; CYANOL FF

Database IDs

• CAS Number: 2650-17-1
• EC Number: 220-167-5
• PubChem SID: 162093197
• PubChem CID: 71299742

CALCULATED PROPERTIES

• Acid pKa: -2.849619
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 1.6411133
• LogD (pH = 7.4): -0.009805558
• Log P: 2.4512079
• Molar Refractivity: 141.314 cm^3
• Polarizability: 53.276287 Å^3
• Polar Surface Area: 135.96 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

DETAILS

MP Biomedicals - 04806803

A tracking dye for DNA sequencing.