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

• ChemBase ID: 110965
• Molecular Formular: C26H36N2O9
• Molecular Mass: 520.57204
• Monoisotopic Mass: 520.24208074
• SMILES: COc1ccc2nccc(C(O)C3CC4CCN3CC4C=C)c2c1.OCC(O)C(O)C(O)C(O)C(=O)O
• Canonical SMILES: OCC(C(C(C(C(=O)O)O)O)O)O.COc1ccc2c(c1)c(ccn2)C(C1CC2CCN1CC2C=C)O
• InChI: InChI=1S/C20H24N2O2.C6H12O7/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;7-1-2(8)3(9)4(10)5(11)6(12)13/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;2-5,7-11H,1H2,(H,12,13)
• InChIKey: XHKUDCCTVQUHJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4,5,6-pentahydroxyhexanoic acid; {5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl}(6-methoxyquinolin-4-yl)methanol
• IUPAC Traditional name: magnesium gluconate anhydrous quinidine, dihydrate
• Synonyms: QUININE GLUCONATE

Database IDs

• CAS Number: 4325-25-1
• EC Number: 224-358-4
• PubChem SID: 162096998
• PubChem CID: 9936512

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

DETAILS

MP Biomedicals - 05217235

MP Biomedicals Rare Chemical collection