disodium 2-({4,8-dihydroxy-5-[(4-methyl-2-sulfonatophenyl)amino]-9,10-dioxo-9,10-dihydroanthracen-1-yl}amino)-5-methylbenzene-1-sulfonate

• ChemBase ID: 108177
• Molecular Formular: C28H20N2Na2O10S2
• Molecular Mass: 654.57534
• Monoisotopic Mass: 654.03547541
• SMILES: [Na+].[Na+].Cc1ccc(Nc2ccc(O)c3c2C(=O)c2c(C3=O)c(Nc3c(cc(C)cc3)S(=O)(=O)[O-])ccc2O)c(c1)S(=O)(=O)[O-]
• Canonical SMILES: Cc1ccc(c(c1)S(=O)(=O)[O-])Nc1ccc(c2c1C(=O)c1c(C2=O)c(ccc1O)Nc1ccc(cc1S(=O)(=O)[O-])C)O.[Na+].[Na+]
• InChI: InChI=1S/C28H22N2O10S2.2Na/c1-13-3-5-15(21(11-13)41(35,36)37)29-17-7-9-19(31)25-23(17)27(33)26-20(32)10-8-18(24(26)28(25)34)30-16-6-4-14(2)12-22(16)42(38,39)40;;/h3-12,29-32H,1-2H3,(H,35,36,37)(H,38,39,40);;/q;2*+1/p-2
• InChIKey: LSOBEVFVUSIMGA-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 2-({4,8-dihydroxy-5-[(4-methyl-2-sulfonatophenyl)amino]-9,10-dioxo-9,10-dihydroanthracen-1-yl}amino)-5-methylbenzene-1-sulfonate
• IUPAC Traditional name: dipotassium 2-({4,8-dihydroxy-5-[(4-methyl-2-sulfonatophenyl)amino]-9,10-dioxoanthracen-1-yl}amino)-5-methylbenzenesulfonate
• Synonyms: EOSIN TOLUIDINE BLUE

Database IDs

• PubChem SID: 162106116
• PubChem CID: 76675

CALCULATED PROPERTIES

• Acid pKa: -2.731065
• H Acceptors: 12
• H Donor: 4
• LogD (pH = 5.5): 3.7272534
• LogD (pH = 7.4): 3.7245433
• Log P: 4.2745066
• Molar Refractivity: 151.1692 cm^3
• Polarizability: 58.626133 Å^3
• Polar Surface Area: 213.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05206343

MP Biomedicals Rare Chemical collection