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

• ChemBase ID: 105519
• Molecular Formular: C45H44N3NaO7S2
• Molecular Mass: 825.96653
• Monoisotopic Mass: 825.25183704
• SMILES: [Na+].CCOc1ccc(Nc2ccc(cc2)/C(=C/2\C=C/C(=[N+](\CC)/Cc3cccc(c3)S(=O)(=O)[O-])/C=C2)/c2ccc(cc2)N(CC)Cc2cccc(c2)S(=O)(=O)[O-])cc1
• Canonical SMILES: CCOc1ccc(cc1)Nc1ccc(cc1)/C(=C\1/C=C/C(=[N+](\Cc2cccc(c2)S(=O)(=O)[O-])/CC)/C=C1)/c1ccc(cc1)N(Cc1cccc(c1)S(=O)(=O)[O-])CC.[Na+]
• InChI: InChI=1S/C45H45N3O7S2.Na/c1-4-47(31-33-9-7-11-43(29-33)56(49,50)51)40-23-15-36(16-24-40)45(35-13-19-38(20-14-35)46-39-21-27-42(28-22-39)55-6-3)37-17-25-41(26-18-37)48(5-2)32-34-10-8-12-44(30-34)57(52,53)54;/h7-30H,4-6,31-32H2,1-3H3,(H2,49,50,51,52,53,54);/q;+1/p-1
• InChIKey: NKLPQNGYXWVELD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-({[4-({4-[(4-ethoxyphenyl)amino]phenyl}(4-{ethyl[(3-sulfonatophenyl)methyl]iminiumyl}cyclohexa-2,5-dien-1-ylidene)methyl)phenyl](ethyl)amino}methyl)benzene-1-sulfonate
• IUPAC Traditional name: potassium 3-({[4-({4-[(4-ethoxyphenyl)amino]phenyl}(4-{ethyl[(3-sulfonatophenyl)methyl]iminio}cyclohexa-2,5-dien-1-ylidene)methyl)phenyl](ethyl)amino}methyl)benzenesulfonate
• Synonyms: Brilliant Blue R; Acid Blue 83; C.I. 42660; COOMASSIE® BRILLIANT BLUE R-250

Database IDs

• CAS Number: 6104-59-2
• EC Number: 228-060-5
• PubChem SID: 162092518
• PubChem CID: 61365

CALCULATED PROPERTIES

• Lipinski's Rule of Five: false
• Acid pKa: -2.2127464
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): 5.1838417
• LogD (pH = 7.4): 5.0993123
• Log P: 4.8810997
• Molar Refractivity: 248.9973 cm^3
• Polarizability: 87.853134 Å^3
• Polar Surface Area: 141.91 Å^2
• Rotatable Bonds: 15

PROPERTIES

Safety Information

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

Product Information

• Purity: Dye Content ~50%
• Grade: ELECTROPHORESIS

DETAILS

MP Biomedicals - 04821636

Electrophoresis Grade
Most commonly used stain in protein electrophoresis. A fast acting, sensitive dye which can be used on SDS gels, IEF gels, and standard gels.
_{*Trademark of Imperial Chemical Industries, Ltd.}

MP Biomedicals - 04821616

(Brilliant Blue R) Electrophoresis Grade Most commonly used stain in protein electrophoresis. A fast acting, sensitive dye which can be used on SDS gels, IEF gels, and standard gels. *Trademark of Imperial Chemical Industries, Ltd.

MP Biomedicals - 02190682

C.I. 42660
(Brilliant Blue R)
Dye Content: ~ 50%
Protein stain in electrophoresis

REFERENCES

• Biochem. Biophys. Acta. , 71 : 377 (1963).
• Anal. Biochem. , 20 : 150 (1967).
• _{*Trademark of Imperial Chemical Industries, Ltd.}