sodium 3-({[4-({4-[(4-ethoxyphenyl)amino]phenyl}(4-{ethyl[(3-sulfonatophenyl)methyl]iminiumyl}-2-methylcyclohexa-2,5-dien-1-ylidene)methyl)-3-methylphenyl](ethyl)amino}methyl)benzene-1-sulfonate

• ChemBase ID: 105480
• Molecular Formular: C47H48N3NaO7S2
• Molecular Mass: 854.01969
• Monoisotopic Mass: 853.28313717
• SMILES: CCN(Cc1cc(ccc1)S(=O)(=O)[O-])c1cc(c(cc1)/C(=C/1\C=C/C(=[N+](\CC)/Cc2cc(ccc2)S(=O)(=O)[O-])/C=C1C)/c1ccc(cc1)Nc1ccc(cc1)OCC)C.[Na+]
• Canonical SMILES: CCOc1ccc(cc1)Nc1ccc(cc1)/C(=C\1/C=C/C(=[N+](/Cc2cccc(c2)S(=O)(=O)[O-])\CC)/C=C1C)/c1ccc(cc1C)N(Cc1cccc(c1)S(=O)(=O)[O-])CC.[Na+]
• InChI: InChI=1S/C47H49N3O7S2.Na/c1-6-49(31-35-11-9-13-43(29-35)58(51,52)53)40-21-25-45(33(4)27-40)47(37-15-17-38(18-16-37)48-39-19-23-42(24-20-39)57-8-3)46-26-22-41(28-34(46)5)50(7-2)32-36-12-10-14-44(30-36)59(54,55)56;/h9-30H,6-8,31-32H2,1-5H3,(H2,51,52,53,54,55,56);/q;+1/p-1
• InChIKey: RWVGQQGBQSJDQV-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-({[4-({4-[(4-ethoxyphenyl)amino]phenyl}(4-{ethyl[(3-sulfonatophenyl)methyl]iminiumyl}-2-methylcyclohexa-2,5-dien-1-ylidene)methyl)-3-methylphenyl](ethyl)amino}methyl)benzene-1-sulfonate
• IUPAC Traditional name: sodium 3-({[4-({4-[(4-ethoxyphenyl)amino]phenyl}(4-{ethyl[(3-sulfonatophenyl)methyl]iminio}-2-methylcyclohexa-2,5-dien-1-ylidene)methyl)-3-methylphenyl](ethyl)amino}methyl)benzenesulfonate
• Synonyms: Acid Blue 90; Brilliant Blue G; COOMASSIE® BRILLIANT BLUE G-250

Database IDs

• CAS Number: 6104-58-1
• EC Number: 228-058-4
• PubChem SID: 162092352
• PubChem CID: 6328534

CALCULATED PROPERTIES

• Acid pKa: -2.257481
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): 5.9814496
• LogD (pH = 7.4): 5.8567667
• Log P: 5.644339
• Molar Refractivity: 258.3205 cm^3
• Polarizability: 91.46038 Å^3
• Polar Surface Area: 141.91 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)

DETAILS

MP Biomedicals - 02190343

C.I. 42655 (Brilliant Blue G)
Protein stain in electrophoresis.
*Trademark of Imperial Chemical Industries, Ltd.

REFERENCES

• Anal. Biochem. , 48 : 617 (1972).
• Ann. N.Y. Acad. Sci. , 209 : 127 (1973).