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

• ChemBase ID: 156531
• Molecular Formular: C25H27N2NaO6S2
• Molecular Mass: 538.61145
• Monoisotopic Mass: 538.12082288
• SMILES: CCNc1ccc(cc1C)/C(=C\1/C=C/C(=N/CC)/C(=C1)C)/c1ccc(cc1S(=O)(=O)O)S(=O)(=O)[O-].[Na+]
• 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: sodium 4-{[4-(ethylamino)-3-methylphenyl][4-(ethylimino)-3-methylcyclohexa-2,5-dien-1-ylidene]methyl}-3-sulfobenzenesulfonate
• Synonyms: Acid blue 147; Cyanol FF; XC; Xylene Cyanol FF; Xylene Cyanole FF

Database IDs

• CAS Number: 2650-17-1
• EC Number: 220-167-5
• MDL Number: MFCD00040657; MFCD00019481
• PubChem SID: 162250668; 24860353
• PubChem CID: 23687514
• Color Index Number: 42135

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 (dec.)(lit.)
• Absorption Wavelength: λmax 615 nm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: for microscopy (Hist.); redox indicator
• Compostion: Dye content, 75%
• Empirical Formula (Hill Notation): C25H27N2NaO6S2

DETAILS

Sigma Aldrich - 95600

Other Notes
Tracker dye in electrophoresis for DNA sequencing1,2

Sigma Aldrich - 335940

Packaging
10, 50 g in glass bottle