sulfuric acid bis({5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl}(6-methoxyquinolin-4-yl)methanol) dihydrate

• ChemBase ID: 111025
• Molecular Formular: C40H54N4O10S
• Molecular Mass: 782.94256
• Monoisotopic Mass: 782.35606495
• SMILES: O.O.OS(=O)(=O)O.COc1ccc2nccc(C(O)C3CC4CCN3CC4C=C)c2c1.COc1ccc2nccc(C(O)C3CC4CCN3CC4C=C)c2c1
• Canonical SMILES: OS(=O)(=O)O.C=CC1CN2CCC1CC2C(c1ccnc2c1cc(OC)cc2)O.C=CC1CN2CCC1CC2C(c1ccnc2c1cc(OC)cc2)O.O.O
• InChI: InChI=1S/2C20H24N2O2.H2O4S.2H2O/c2*1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;1-5(2,3)4;;/h2*3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;(H2,1,2,3,4);2*1H2
• InChIKey: ZHNFLHYOFXQIOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: sulfuric acid bis({5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl}(6-methoxyquinolin-4-yl)methanol) dihydrate
• IUPAC Traditional name: sulfuric acid dihydrate diquinidine, dihydrate
• Synonyms: QUININE SULFATE

Database IDs

• CAS Number: 6119-70-6
• PubChem SID: 162096213
• PubChem CID: 21954270

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: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 228°C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22-36/37/38
• Safety Statements: S:26-36/37/39-46

DETAILS

MP Biomedicals - 05217456

MP Biomedicals Rare Chemical collection