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

• ChemBase ID: 126228
• Molecular Formular: C37H34N2Na2O9S3
• Molecular Mass: 792.8484
• Monoisotopic Mass: 792.12218224
• SMILES: [Na+].[Na+].[O-]S(=O)(=O)c1cccc(c1)CN(c1ccc(cc1)/C(=C/1\C=C/C(=[N+](/CC)\Cc2cccc(c2)S(=O)(=O)[O-])/C=C1)/c1ccccc1S(=O)(=O)[O-])CC
• Canonical SMILES: CC/[N+](=C/1\C=C/C(=C(\c2ccccc2S(=O)(=O)[O-])/c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)[O-])CC)/C=C1)/Cc1cccc(c1)S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C37H36N2O9S3.2Na/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45;;/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48);;/q;2*+1/p-2
• InChIKey: SGHZXLIDFTYFHQ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 2-[(4-{ethyl[(3-sulfonatophenyl)methyl]amino}phenyl)(4-{ethyl[(3-sulfonatophenyl)methyl]iminiumyl}cyclohexa-2,5-dien-1-ylidene)methyl]benzene-1-sulfonate; disodium 3-{[ethyl({4-[(4-{ethyl[(3-sulfonatophenyl)methyl]iminiumyl}cyclohexa-2,5-dien-1-ylidene)(2-sulfonatophenyl)methyl]phenyl})amino]methyl}benzene-1-sulfonate
• IUPAC Traditional name: disodium 2-[(4-{ethyl[(3-sulfonatophenyl)methyl]amino}phenyl)(4-{ethyl[(3-sulfonatophenyl)methyl]iminio}cyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate; disodium 3-{[ethyl({4-[(4-{ethyl[(3-sulfonatophenyl)methyl]iminio}cyclohexa-2,5-dien-1-ylidene)(2-sulfonatophenyl)methyl]phenyl})amino]methyl}benzenesulfonate
• Synonyms: N-Ethyl-N-[4-[[4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl](2-sulfophenyl)methylene]-2,5-cyclohexadien-1-ylidene]-3-sulfobenzenemethanaminium Inner Salt Sodium Salt; Blue 1206; Blue FCF; Disodium Erioglaucine; Dolkwal Brilliant Blue; Puricolor Blue ABL 9; FD&C Blue No.1; Acid Blue 9; D&C Blue No. 4; Alzen Food Blue No. 1; Atracid Blue FG; Erioglaucine; Eriosky blue; Patent Blue AR; Xylene Blue VSG; C.I. 42090; Brilliant Blue FCF; Alphazurine FG; FD&C;BLUE No. 1; Erioglaucine disodium salt

Database IDs

• CAS Number: 3844-45-9
• EC Number: 223-339-8
• MDL Number: MFCD00012141
• PubChem SID: 162220568; 24869137; 24888531
• PubChem CID: 19700
• CHEMBL: 423337
• Chemspider ID: 18556
• Unique Ingredient Identifier: H3R47K3TBD
• Wikipedia Title: Brilliant_Blue_FCF
• Color Index Number: 42090

CALCULATED PROPERTIES

• Acid pKa: -2.3562424
• H Acceptors: 10
• H Donor: 0
• LogD (pH = 5.5): 0.343638
• LogD (pH = 7.4): 0.26466978
• Log P: 2.649556
• Molar Refractivity: 218.8001 cm^3
• Polarizability: 77.27969 Å^3
• Polar Surface Area: 177.85 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 283 °C (dec.)(lit.)
• Absorption Wavelength: λmax 406 nm; λmax 625 nm (2nd)

Safety Information

• RTECS: BQ4725000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: for microscopy
• Empirical Formula (Hill Notation): C37H34Na2N2O9S3

DETAILS

Sigma Aldrich - 45620

General description
Product may exist as disodium, diammonium or monoammonium-monosodium salt

Sigma Aldrich - 861146

Analysis Note
Dye content determined on each lot
Packaging
5, 25 g in glass bottle

Toronto Research Chemicals - B677400

It is a colorant for foods and other substances to induce a color change. It is denoted by E number E133 and has a color index of 42090. It has the appearance of a reddish-blue powder. It is soluble in water, and the solution has a maximum adsorption at a

REFERENCES

• Hansen, W.H., et al.: Toxicol. Appl. Pharmacol., 8, 29 (1966)
• Brown, J.P., et al.: Food Cosmetic Toxicol., 18, 1 (1966)
• Borzelleca, J.F., et al.: Food Chem. Toxicol., 28, 221 (1966)