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

• ChemBase ID: 130801
• Molecular Formular: C47H48N3NaO7S2
• Molecular Mass: 854.01969
• Monoisotopic Mass: 853.28313717
• SMILES: CCN(Cc1cccc(c1)S(=O)(=O)[O-])c1ccc(c(c1)C)/C(=C/1\C=C/C(=[N+](/CC)\Cc2cccc(c2)S(=O)(=O)[O-])/C=C1C)/c1ccc(cc1)Nc1ccc(cc1)OCC.[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}[(1E,4E)-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}[(1E,4E)-4-{ethyl[(3-sulfonatophenyl)methyl]iminio}-2-methylcyclohexa-2,5-dien-1-ylidene]methyl)-3-methylphenyl](ethyl)amino}methyl)benzenesulfonate
• Synonyms: Acid blue 90; Coomassie Brilliant Blue G; Brilliant Blue G; Brilliant Blue G solution

Database IDs

• CAS Number: 6104-58-1
• EC Number: 228-058-4
• MDL Number: MFCD00078482
• Beilstein Number: 5230822
• PubChem SID: 24891535; 162225079; 24892075
• PubChem CID: 6324599
• Color Index Number: 42655

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

Physical Property

• Flash Point: 11 °C; 51.8 °F

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 2924
• German water hazard class: 1; 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-23/24/25-36/38-39/23/24/25
• Safety Statements: 16-26-36/37-45
• GHS Pictograms: GHS02; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301-H311-H315-H319-H331-H370
• GHS Precautionary statements: P210-P260-P280-P301 + P310-P305 + P351 + P338-P311
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter; Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2924 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥90% (TLC)
• Compostion: Dye content, ~60% elemental analysis; Dye content, ≥90% elemental analysis
• Purified By: recrystallization

DETAILS

Sigma Aldrich - B0770

Biochem/physiol Actions
P2X7 purinergic receptor antagonist.

Sigma Aldrich - B8522

Analysis Note
This product has been tested for suitability on SDS-PAGE.
Application
This methanol based stain is especially designed for staining protein in polyacrylamide gels, but will also stain protein in agarose gels (IEF). The stain contains methanol and acetic acid so gels do not require fixing prior to staining. Water is added directly to the bottle to produce 1 liter of ready-to-use staining solution.
Quantity
One bottle equals one liter working solution. 300 ml of brilliant blue G solution concentrate is supplied in the bottle.
Reconstitution
After dilution with deionized water to a final volume of one liter, solution will contain 0.1% (w/v) Brilliant Blue G, 25% (v/v) methanol and 5% (v/v) acetic acid.

Sigma Aldrich - B1131

Biochem/physiol Actions
P2X7 purinergic receptor antagonist.

Sigma Aldrich - B5133

Biochem/physiol Actions
P2X7 purinergic receptor antagonist.
Preparation Note
Chromatographically purified