Metabolite Quinidine-N-oxide
- Name
- Quinidine-N-oxide
- Description
- Not Available
- Structure
Structure for Quinidine-N-oxide
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 340.423
Monoisotopic: 340.178692641 - Chemical Formula
- C20H24N2O3
- InChI Key
- WVDIZKMXQMCCAA-IKJOXUIJSA-N
- InChI
- InChI=1S/C20H24N2O3/c1-3-13-12-22(24)9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(25-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-,22?/m0/s1
- IUPAC Name
- (2R,4S,5R)-5-ethenyl-2-[(S)-hydroxy(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-1-ium-1-olate
- SMILES
- [H]O[C@@]([H])(C1=C2C([H])=C(OC([H])([H])[H])C([H])=C([H])C2=NC([H])=C1[H])[C@@]1([H])C([H])([H])[C@]2([H])C([H])([H])C([H])([H])[N+]1([O-])C([H])([H])[C@]2([H])C([H])=C([H])[H]
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 173.60678 predictedDeepCCS 1.0 (2019) [M+H]+ 175.33049 predictedDeepCCS 1.0 (2019) [M+Na]+ 181.61833 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 18896426
- ZINC
- ZINC000005319479
- Predicted Properties
Property Value Source Water Solubility 0.0114 mg/mL ALOGPS logP 0.91 ALOGPS logP 1.39 Chemaxon logS -4.5 ALOGPS pKa (Strongest Acidic) 12.61 Chemaxon pKa (Strongest Basic) 4.52 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 65.41 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 96.74 m3·mol-1 Chemaxon Polarizability 36.54 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon