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

• ChemBase ID: 133327
• 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/b25-19-,27-23-
• InChIKey: VVLFAAMTGMGYBS-KRQUPCAFSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-{[4-(ethylamino)-3-methylphenyl][(1Z,4Z)-4-(ethylimino)-3-methylcyclohexa-2,5-dien-1-ylidene]methyl}-3-sulfobenzene-1-sulfonate
• IUPAC Traditional name: sodium 4-{[4-(ethylamino)-3-methylphenyl][(1Z,4Z)-4-(ethylimino)-3-methylcyclohexa-2,5-dien-1-ylidene]methyl}-3-sulfobenzenesulfonate
• Synonyms: Acid blue 147; Cyanol FF; XC; Xylene Cyanol FF

Database IDs

• CAS Number: 2650-17-1
• EC Number: 220-167-5
• MDL Number: MFCD00019481
• PubChem SID: 162227604; 24902146
• PubChem CID: 43833365
• 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

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 molecular biology
• Compostion: Dye content, ~75%

DETAILS

Sigma Aldrich - X4126

Application
A tracking dye for nucleic acid electrophoresis in agarose or polyacrylamide gels including DNA sequencing.
包装
10 g in glass bottle
Quantity
A final concentration of 0.05% is recommended. A 2% stock solution can be made in a 5-10× buffer.