Quinidine N-Oxide (CHEM021423)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 03:30:30 UTC
Update Date2016-10-28 10:04:17 UTC
Accession NumberCHEM021423
Identification
Common NameQuinidine N-Oxide
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • Suspected Compounds - Waste Water
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Quinidine-N-oxideMeSH
Chemical FormulaC20H24N2O3
Average Molecular Mass340.423 g/mol
Monoisotopic Mass340.179 g/mol
CAS Registry NumberNot Available
IUPAC Name(2R,5R)-5-ethenyl-2-[(S)-hydroxy(6-methoxyquinolin-4-yl)methyl]-1λ⁵-azabicyclo[2.2.2]octan-1-one
Traditional Name(2R,5R)-5-ethenyl-2-[(S)-hydroxy(6-methoxyquinolin-4-yl)methyl]-1λ⁵-azabicyclo[2.2.2]octan-1-one
SMILES[H][C@](O)(C1=C2C=C(OC)C=CC2=NC=C1)[C@@]1([H])CC2([H])CCN1(=O)C[C@]2([H])C=C
InChI IdentifierInChI=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
InChI KeyWVDIZKMXQMCCAA-CNWBUJQCSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as cinchona alkaloids. These are alkaloids structurally characterized by the presence of the cinchonan skeleton, which consists of a quinoline linked to an azabicyclo[2.2.2]octane moiety.
KingdomOrganic compounds
Super ClassAlkaloids and derivatives
ClassCinchona alkaloids
Sub ClassNot Available
Direct ParentCinchona alkaloids
Alternative Parents
Substituents
  • Cinchonan-skeleton
  • 4-quinolinemethanol
  • Quinoline
  • Anisole
  • Quinuclidine
  • Alkyl aryl ether
  • Pyridine
  • Piperidine
  • Benzenoid
  • Trialkyl amine oxide
  • Heteroaromatic compound
  • Secondary alcohol
  • Organoheterocyclic compound
  • N-oxide
  • Trisubstituted n-oxide
  • Azacycle
  • Ether
  • Alcohol
  • Aromatic alcohol
  • Organic zwitterion
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.011 g/LALOGPS
logP0.91ALOGPS
logP1.39ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)13.32ChemAxon
pKa (Strongest Basic)4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area69.23 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity96.74 m³·mol⁻¹ChemAxon
Polarizability36.87 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0009000000-2b5e26ef854c96cdcc6dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0076-0709000000-5baef8fa654f20876667Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a59-0900000000-b92afb5e2312c827b2d8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0009000000-7381de6e7600079b75ebSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0309000000-6a2d218a0e803cabbbc6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0abi-0900000000-b087dd133d428fc2d864Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID50979
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available