Showing Compound Card for 1,8-Dimethylisoquinoline (CDB005542)

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Record Information
Version1.0
Created at2020-04-27 16:30:58 UTC
Updated at2021-01-04 20:37:45 UTC
CannabisDB IDCDB005542
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name1,8-Dimethylisoquinoline
Description1,8-Dimethylisoquinoline belongs to the class of organic compounds known as isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine. 1,8-Dimethylisoquinoline is a dimethylated derivative of isoquinoline and one of several structural isomers of dimethylisoquinoline which is substituted by two methyl groups at different positions. Ethylisoquinolines are found in marijuana smoke. 1,8-Dimethylisoquinoline is formed during the combustion of cannabis ( Ref:DOI ). 
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC11H11N
Average Molecular Weight157.22
Monoisotopic Molecular Weight157.0891
IUPAC Name1,8-dimethylisoquinoline
Traditional Name1,8-dimethylisoquinoline
CAS Registry Number102878-54-6
SMILES
CC1=C2C(C)=NC=CC2=CC=C1
InChI Identifier
InChI=1S/C11H11N/c1-8-4-3-5-10-6-7-12-9(2)11(8)10/h3-7H,1-2H3
InChI KeySZDWUIFPFNPTPF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIsoquinolines and derivatives
Sub ClassNot Available
Direct ParentIsoquinolines and derivatives
Alternative Parents
Substituents
  • Isoquinoline
  • Methylpyridine
  • Benzenoid
  • Pyridine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Not Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.99ALOGPS
logP2.39ChemAxon
logS-2.5ALOGPS
pKa (Strongest Basic)6.52ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity49.98 m³·mol⁻¹ChemAxon
Polarizability17.96 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available2020-06-30View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID19007108
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14027543
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available