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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:02:50 UTC
Update Date2023-02-21 17:26:04 UTC
HMDB IDHMDB0037787
Secondary Accession Numbers
  • HMDB37787
Metabolite Identification
Common Namexi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole
Descriptionxi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole belongs to the class of organic compounds known as imidolactams. These are cyclic organooxygen compounds containing the structure RC(=N)N where the central carbon atom and one of the linked nitrogen atoms are part of the same ring( R here is an organyl group). They can also be viewed as analogs of lactams where the oxygen atom is replaced by a nitrogen atom. xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole has been detected, but not quantified in, fishes. This could make XI-4,5-dihydro-2,4(5)-dimethyl-1H-imidazole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole.
Structure
Data?1677000364
SynonymsNot Available
Chemical FormulaC5H10N2
Average Molecular Weight98.1463
Monoisotopic Molecular Weight98.08439833
IUPAC Name2,5-dimethyl-4,5-dihydro-1H-imidazole
Traditional Name2,4-dimethyl-4,5-dihydro-3H-imidazole
CAS Registry NumberNot Available
SMILES
CC1CN=C(C)N1
InChI Identifier
InChI=1S/C5H10N2/c1-4-3-6-5(2)7-4/h4H,3H2,1-2H3,(H,6,7)
InChI KeyDIHAURBCYGTGCV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as imidolactams. These are cyclic organooxygen compounds containing the structure RC(=N)N where the central carbon atom and one of the linked nitrogen atoms are part of the same ring( R here is an organyl group). They can also be viewed as analogs of lactams where the oxygen atom is replaced by a nitrogen atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassImidolactams
Sub ClassNot Available
Direct ParentImidolactams
Alternative Parents
Substituents
  • Imidolactam
  • 2-imidazoline
  • Azacycle
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidamide
  • Carboxylic acid amidine
  • Amidine
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility37 g/LALOGPS
logP0.94ALOGPS
logP-0.21ChemAxon
logS-0.42ALOGPS
pKa (Strongest Basic)10.63ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area24.39 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity28.77 m³·mol⁻¹ChemAxon
Polarizability11.31 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+119.33231661259
DarkChem[M-H]-114.56131661259
DeepCCS[M+H]+124.88630932474
DeepCCS[M-H]-122.77130932474
DeepCCS[M-2H]-158.7130932474
DeepCCS[M+Na]+133.26830932474
AllCCS[M+H]+121.032859911
AllCCS[M+H-H2O]+116.132859911
AllCCS[M+NH4]+125.632859911
AllCCS[M+Na]+127.032859911
AllCCS[M-H]-121.932859911
AllCCS[M+Na-2H]-125.232859911
AllCCS[M+HCOO]-128.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazoleCC1CN=C(C)N11464.5Standard polar33892256
xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazoleCC1CN=C(C)N1928.8Standard non polar33892256
xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazoleCC1CN=C(C)N1973.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole,1TMS,isomer #1CC1=NCC(C)N1[Si](C)(C)C1202.2Semi standard non polar33892256
xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole,1TMS,isomer #1CC1=NCC(C)N1[Si](C)(C)C1116.9Standard non polar33892256
xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole,1TBDMS,isomer #1CC1=NCC(C)N1[Si](C)(C)C(C)(C)C1429.3Semi standard non polar33892256
xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole,1TBDMS,isomer #1CC1=NCC(C)N1[Si](C)(C)C(C)(C)C1339.4Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole EI-B (Non-derivatized)splash10-067m-9000000000-85f00966cfcc805715262017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole EI-B (Non-derivatized)splash10-067m-9000000000-85f00966cfcc805715262018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-053v-9000000000-0ee9d6d8dd3a2e9e07b92017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole 10V, Positive-QTOFsplash10-0002-9000000000-f971e0af93617bf157912015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole 20V, Positive-QTOFsplash10-0002-9000000000-f7c5d3d3bf59491e269d2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole 40V, Positive-QTOFsplash10-0006-9000000000-accb553176d7dd75f1bd2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole 10V, Negative-QTOFsplash10-0002-9000000000-090e53f7c10d3159e7c02015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole 20V, Negative-QTOFsplash10-0002-9000000000-1269dfbab40b18f537a32015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole 40V, Negative-QTOFsplash10-0f6x-9000000000-4cd7acb4f50897bd1f8f2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole 10V, Positive-QTOFsplash10-0002-9000000000-9c9f42a8e118016276b12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole 20V, Positive-QTOFsplash10-0ab9-9000000000-c8c8bb60ef0bad3aecfe2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole 40V, Positive-QTOFsplash10-052f-9000000000-64e148aaa11e6d5fd0482021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole 10V, Negative-QTOFsplash10-0002-9000000000-b6219e1400aaad3160632021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole 20V, Negative-QTOFsplash10-0002-9000000000-1e69e80aca22fa40143b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole 40V, Negative-QTOFsplash10-052f-9000000000-fb4e72a5d7b0d46b4c262021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB016931
KNApSAcK IDNot Available
Chemspider ID92597
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound102522
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .