Metabolite Quinidine-N-oxide

Name
Quinidine-N-oxide
Description
Not Available
Structure
Thumb
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
External Links
ChemSpider
18896426
ZINC
ZINC000005319479
Predicted Properties
PropertyValueSource
Water Solubility0.0114 mg/mLALOGPS
logP0.91ALOGPS
logP1.39ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)12.61ChemAxon
pKa (Strongest Basic)4.52ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area65.41 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity96.74 m3·mol-1ChemAxon
Polarizability36.54 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon