2-hydroxypropane-1,2,3-tricarboxylic acid; {5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl}(6-methoxyquinolin-4-yl)methanol

• ChemBase ID: 111023
• Molecular Formular: C26H32N2O9
• Molecular Mass: 516.54028
• Monoisotopic Mass: 516.21078061
• SMILES: OC(=O)CC(O)(CC(=O)O)C(=O)O.COc1ccc2nccc(C(O)C3CC4CCN3CC4C=C)c2c1
• Canonical SMILES: OC(=O)CC(C(=O)O)(CC(=O)O)O.C=CC1CN2CCC1CC2C(c1ccnc2c1cc(OC)cc2)O
• InChI: InChI=1S/C20H24N2O2.C6H8O7/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: UTYDQRYLTPTQGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxypropane-1,2,3-tricarboxylic acid; {5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl}(6-methoxyquinolin-4-yl)methanol
• IUPAC Traditional name: citro quinidine, dihydrate
• Synonyms: QUININE CITRATE

Database IDs

• PubChem SID: 162106443
• PubChem CID: 44135696

CALCULATED PROPERTIES

• Acid pKa: 13.892048
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7213722
• LogD (pH = 7.4): 0.863951
• Log P: 2.513464
• Molar Refractivity: 94.693596 cm^3
• Polarizability: 38.350784 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22
• Safety Statements: S:36/37-46

DETAILS

MP Biomedicals - 05217453

MP Biomedicals Rare Chemical collection