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

• ChemBase ID: 107690
• Molecular Formular: C28H20N2Na2O10S2
• Molecular Mass: 654.57534
• Monoisotopic Mass: 654.03547541
• SMILES: [Na+].[Na+].Cc1cc(c(Nc2c3C(=O)c4c(O)ccc(O)c4C(=O)c3c(Nc3c(cc(C)cc3)S(=O)(=O)[O-])cc2)cc1)S(=O)(=O)[O-]
• Canonical SMILES: Cc1ccc(c(c1)S(=O)(=O)[O-])Nc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)Nc1ccc(cc1S(=O)(=O)[O-])C.[Na+].[Na+]
• InChI: InChI=1S/C28H22N2O10S2.2Na/c1-13-3-5-15(21(11-13)41(35,36)37)29-17-7-8-18(30-16-6-4-14(2)12-22(16)42(38,39)40)24-23(17)27(33)25-19(31)9-10-20(32)26(25)28(24)34;;/h3-12,29-32H,1-2H3,(H,35,36,37)(H,38,39,40);;/q;2*+1/p-2
• InChIKey: LERIXBKRKBHLHG-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 4430-16-4
• PubChem SID: 162094295
• PubChem CID: 78155

CALCULATED PROPERTIES

• Acid pKa: -2.7149892
• H Acceptors: 12
• H Donor: 4
• LogD (pH = 5.5): 3.7272577
• LogD (pH = 7.4): 3.7248778
• Log P: 4.3059926
• Molar Refractivity: 151.1692 cm^3
• Polarizability: 58.6261 Å^3
• Polar Surface Area: 213.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05204602

MP Biomedicals Rare Chemical collection