Showing Compound Card for 1,2-Diethyl-1H-imidazole (CDB005442)

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Record Information
Version1.0
Created at2020-04-27 16:20:59 UTC
Updated at2021-01-04 20:37:43 UTC
CannabisDB IDCDB005442
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name1,2-Diethyl-1H-imidazole
Description1H-Imidazole, 1,2-diethyl- also known as 1,2-diethylimidazole, an alkylimidazole- a diethylated derivative of imidazole, is one of several isomeric derivatives of imidazole that contain two ethyl substituents. It belongs to the class of organic compounds known as N-substituted imidazoles. These are heterocyclic compounds containing an imidazole ring substituted at position 1. Imidazole is a white or colourless solid that is soluble in water. 1H-Imidazole, 1,2-diethyl- is a strong basic compound. 1H-Imidazole, 1,2-diethyl- is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC7H12N2
Average Molecular Weight124.19
Monoisotopic Molecular Weight124.1
IUPAC Name1,2-diethyl-1H-imidazole
Traditional Name1,2-diethylimidazole
CAS Registry Number51807-53-5
SMILES
CCN1C=CN=C1CC
InChI Identifier
InChI=1S/C7H12N2/c1-3-7-8-5-6-9(7)4-2/h5-6H,3-4H2,1-2H3
InChI KeyOQSQRYMTDPLPNY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-substituted imidazoles. These are heterocyclic compounds containing an imidazole ring substituted at position 1.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassImidazoles
Direct ParentN-substituted imidazoles
Alternative Parents
Substituents
  • N-substituted imidazole
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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
logP1.72ALOGPS
logP1.26ChemAxon
logS-1.7ALOGPS
pKa (Strongest Basic)7.23ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.82 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity37.73 m³·mol⁻¹ChemAxon
Polarizability14.49 ųChemAxon
Number of Rings1ChemAxon
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 ID10179168
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15557007
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available