sodium 4-{[9-(2-carboxyphenyl)-6-[(2-methylphenyl)amino]-3H-xanthen-3-ylidene]amino}-3-methylbenzene-1-sulfonate

• ChemBase ID: 110353
• Molecular Formular: C34H25N2NaO6S
• Molecular Mass: 612.62687
• Monoisotopic Mass: 612.13310181
• SMILES: [Na+].Cc1ccccc1Nc1cc2c(cc1)c(c1ccccc1C(=O)O)c1cc/c(=N\c3ccc(cc3C)S(=O)(=O)[O-])/cc1o2
• Canonical SMILES: OC(=O)c1ccccc1c1c2cc/c(=N\c3ccc(cc3C)S(=O)(=O)[O-])/cc2oc2c1ccc(c2)Nc1ccccc1C.[Na+]
• InChI: InChI=1S/C34H26N2O6S.Na/c1-20-7-3-6-10-29(20)35-22-11-14-27-31(18-22)42-32-19-23(36-30-16-13-24(17-21(30)2)43(39,40)41)12-15-28(32)33(27)25-8-4-5-9-26(25)34(37)38;/h3-19,35H,1-2H3,(H,37,38)(H,39,40,41);/q;+1/p-1
• InChIKey: FRCXWIMQWXXKSC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-{[9-(2-carboxyphenyl)-6-[(2-methylphenyl)amino]-3H-xanthen-3-ylidene]amino}-3-methylbenzene-1-sulfonate
• IUPAC Traditional name: sodium 4-{[9-(2-carboxyphenyl)-6-[(2-methylphenyl)amino]xanthen-3-ylidene]amino}-3-methylbenzenesulfonate; potassium 4-{[9-(2-carboxyphenyl)-6-[(2-methylphenyl)amino]xanthen-3-ylidene]amino}-3-methylbenzenesulfonate
• Synonyms: Acid Violet 9; Violamine R; ERIO FAST FUCHSIN; 酸性紫 9; 紫胺 R

Database IDs

• CAS Number: 6252-76-2
• EC Number: 228-377-9
• MDL Number: MFCD00050495
• PubChem SID: 162095913
• PubChem CID: 23675338
• Color Index Number: 45190

CALCULATED PROPERTIES

• Acid pKa: -2.5267184
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 4.9902987
• LogD (pH = 7.4): 1.9459668
• Log P: 7.251225
• Molar Refractivity: 178.2467 cm^3
• Polarizability: 62.73561 Å^3
• Polar Surface Area: 128.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 529 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, 60%
• Empirical Formula (Hill Notation): C34H25N2NaO6S

DETAILS

MP Biomedicals - 05214660

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 229385

Packaging
25 g in glass bottle