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

• ChemBase ID: 146072
• Molecular Formular: C41H44N3NaO6S2
• Molecular Mass: 761.92433
• Monoisotopic Mass: 761.25692242
• SMILES: CCN(CC)c1ccc(cc1)/C(=C/1\C=C/C(=[N+](\CC)/Cc2cccc(c2)S(=O)(=O)[O-])/C=C1)/c1ccc(cc1)N(CC)Cc1cccc(c1)S(=O)(=O)[O-].[Na+]
• Canonical SMILES: CC/[N+](=C/1\C=C/C(=C(/c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)[O-])CC)\c2ccc(cc2)N(CC)CC)/C=C1)/Cc1cccc(c1)S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C41H45N3O6S2.Na/c1-5-42(6-2)36-21-15-33(16-22-36)41(34-17-23-37(24-18-34)43(7-3)29-31-11-9-13-39(27-31)51(45,46)47)35-19-25-38(26-20-35)44(8-4)30-32-12-10-14-40(28-32)52(48,49)50;/h9-28H,5-8,29-30H2,1-4H3,(H-,45,46,47,48,49,50);/q;+1/p-1
• InChIKey: FJBHGWADYLMEJG-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-{[(4-{[4-(diethylamino)phenyl](4-{ethyl[(3-sulfonatophenyl)methyl]amino}phenyl)methylidene}cyclohexa-2,5-dien-1-ylidene)(ethyl)azaniumyl]methyl}benzene-1-sulfonate
• IUPAC Traditional name: sodium 3-{[(4-{[4-(diethylamino)phenyl](4-{ethyl[(3-sulfonatophenyl)methyl]amino}phenyl)methylidene}cyclohexa-2,5-dien-1-ylidene)(ethyl)ammonio]methyl}benzenesulfonate
• Synonyms: Acid violet 17; Coomassie Violet R200

Database IDs

• CAS Number: 4129-84-4
• EC Number: 223-942-6
• MDL Number: MFCD00012120
• Beilstein Number: 4114992
• PubChem SID: 162240271; 24852646
• PubChem CID: 92205
• Color Index Number: 42650

CALCULATED PROPERTIES

• Acid pKa: -2.2127056
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 5.26897
• LogD (pH = 7.4): 4.3568025
• Log P: 3.2026443
• Molar Refractivity: 233.2251 cm^3
• Polarizability: 81.26853 Å^3
• Polar Surface Area: 123.89 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 545 nm

Safety Information

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

Product Information

• Compostion: Dye content, 50%
• Empirical Formula (Hill Notation): C41H44N3NaO6S2

DETAILS

Sigma Aldrich - 210579

Packaging
50 g in glass bottle