disodium 5-methyl-2-({5-[(4-methyl-2-sulfonatophenyl)amino]-9,10-dioxo-9,10-dihydroanthracen-1-yl}amino)benzene-1-sulfonate

• ChemBase ID: 104093
• Molecular Formular: C28H20N2Na2O8S2
• Molecular Mass: 622.57654
• Monoisotopic Mass: 622.04564617
• SMILES: [Na+].[Na+].Cc1cc(c(Nc2cccc3c2C(=O)c2cccc(Nc4c(cc(C)cc4)S(=O)(=O)[O-])c2C3=O)cc1)S(=O)(=O)[O-]
• Canonical SMILES: Cc1ccc(c(c1)S(=O)(=O)[O-])Nc1cccc2c1C(=O)c1cccc(c1C2=O)Nc1ccc(cc1S(=O)(=O)[O-])C.[Na+].[Na+]
• InChI: InChI=1S/C28H22N2O8S2.2Na/c1-15-9-11-19(23(13-15)39(33,34)35)29-21-7-3-5-17-25(21)27(31)18-6-4-8-22(26(18)28(17)32)30-20-12-10-16(2)14-24(20)40(36,37)38;;/h3-14,29-30H,1-2H3,(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2
• InChIKey: FBNCDTLHQPLASV-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 5-methyl-2-({5-[(4-methyl-2-sulfonatophenyl)amino]-9,10-dioxo-9,10-dihydroanthracen-1-yl}amino)benzene-1-sulfonate
• IUPAC Traditional name: dipotassium 5-methyl-2-({5-[(4-methyl-2-sulfonatophenyl)amino]-9,10-dioxoanthracen-1-yl}amino)benzenesulfonate
• Synonyms: ANTHRAQUINONE VIOLET R; ALIZARIN VIOLET R; ALIZARIN VIOLET

Database IDs

• CAS Number: 6408-63-5
• EC Number: 229-062-9
• PubChem SID: 162091012
• PubChem CID: 62604

CALCULATED PROPERTIES

• Acid pKa: -2.5283759
• H Acceptors: 10
• H Donor: 2
• LogD (pH = 5.5): 3.03442
• LogD (pH = 7.4): 3.0344162
• Log P: 7.787214
• Molar Refractivity: 147.2074 cm^3
• Polarizability: 57.33265 Å^3
• Polar Surface Area: 172.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

Product Information

• Purity: Dye Content ~60%

DETAILS

MP Biomedicals - 05210491

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02154726

Dye content: ~ 60%