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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:07:12 UTC
Update Date2022-03-07 02:54:23 UTC
HMDB IDHMDB0035170
Secondary Accession Numbers
  • HMDB35170
Metabolite Identification
Common Name1',2'-Dihydro-1,1'-dimethyl-2'-oxo-4,4'-bipyridinium(1+)
Description1',2'-Dihydro-1,1'-dimethyl-2'-oxo-4,4'-bipyridinium(1+) belongs to the class of organic compounds known as bipyridines and oligopyridines. These are organic compounds containing two pyridine rings linked to each other. Based on a literature review a significant number of articles have been published on 1',2'-Dihydro-1,1'-dimethyl-2'-oxo-4,4'-bipyridinium(1+).
Structure
Data?1563862677
SynonymsNot Available
Chemical FormulaC12H13N2O
Average Molecular Weight201.2444
Monoisotopic Molecular Weight201.102788048
IUPAC Name1-methyl-4-(1-methyl-2-oxo-1,2-dihydropyridin-4-yl)pyridin-1-ium
Traditional Name1-methyl-4-(1-methyl-2-oxopyridin-4-yl)pyridin-1-ium
CAS Registry NumberNot Available
SMILES
CN1C=CC(=CC1=O)C1=CC=[N+](C)C=C1
InChI Identifier
InChI=1S/C12H13N2O/c1-13-6-3-10(4-7-13)11-5-8-14(2)12(15)9-11/h3-9H,1-2H3/q+1
InChI KeyJJAUDUMTDBMCJW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as bipyridines and oligopyridines. These are organic compounds containing two pyridine rings linked to each other.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassBipyridines and oligopyridines
Direct ParentBipyridines and oligopyridines
Alternative Parents
Substituents
  • Bipyridine
  • Dihydropyridine
  • N-methylpyridinium
  • Pyridinone
  • Hydropyridine
  • Pyridinium
  • Heteroaromatic compound
  • Lactam
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic cation
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point280 - 290 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.25 g/LALOGPS
logP-3.1ALOGPS
logP-3.4ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area24.19 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity61.32 m³·mol⁻¹ChemAxon
Polarizability22.46 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+148.73430932474
DeepCCS[M-H]-146.44930932474
DeepCCS[M-2H]-179.75430932474
DeepCCS[M+Na]+154.64630932474
AllCCS[M+H]+143.532859911
AllCCS[M+H-H2O]+139.232859911
AllCCS[M+NH4]+147.532859911
AllCCS[M+Na]+148.632859911
AllCCS[M-H]-150.932859911
AllCCS[M+Na-2H]-151.232859911
AllCCS[M+HCOO]-151.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1',2'-Dihydro-1,1'-dimethyl-2'-oxo-4,4'-bipyridinium(1+)CN1C=CC(=CC1=O)C1=CC=[N+](C)C=C12832.2Standard polar33892256
1',2'-Dihydro-1,1'-dimethyl-2'-oxo-4,4'-bipyridinium(1+)CN1C=CC(=CC1=O)C1=CC=[N+](C)C=C11848.7Standard non polar33892256
1',2'-Dihydro-1,1'-dimethyl-2'-oxo-4,4'-bipyridinium(1+)CN1C=CC(=CC1=O)C1=CC=[N+](C)C=C12100.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1',2'-Dihydro-1,1'-dimethyl-2'-oxo-4,4'-bipyridinium(1+) GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-0950000000-5a37838639315327e1c52017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1',2'-Dihydro-1,1'-dimethyl-2'-oxo-4,4'-bipyridinium(1+) 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 - 1',2'-Dihydro-1,1'-dimethyl-2'-oxo-4,4'-bipyridinium(1+) 10V, Positive-QTOFsplash10-0udi-0090000000-2fdee8868a234f1800f82016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1',2'-Dihydro-1,1'-dimethyl-2'-oxo-4,4'-bipyridinium(1+) 20V, Positive-QTOFsplash10-0udi-0590000000-4b35e08aa3003e1cfe1d2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1',2'-Dihydro-1,1'-dimethyl-2'-oxo-4,4'-bipyridinium(1+) 40V, Positive-QTOFsplash10-053b-2900000000-d7ec8eada1213f53c5032016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1',2'-Dihydro-1,1'-dimethyl-2'-oxo-4,4'-bipyridinium(1+) 10V, Negative-QTOFsplash10-0udi-1090000000-05e5eb1edf68aecc8fa02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1',2'-Dihydro-1,1'-dimethyl-2'-oxo-4,4'-bipyridinium(1+) 20V, Negative-QTOFsplash10-0udi-0090000000-36537324e5bb86aa5fa62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1',2'-Dihydro-1,1'-dimethyl-2'-oxo-4,4'-bipyridinium(1+) 40V, Negative-QTOFsplash10-053s-4900000000-8a10a2ffc98dbfd59bbc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1',2'-Dihydro-1,1'-dimethyl-2'-oxo-4,4'-bipyridinium(1+) 10V, Positive-QTOFsplash10-0udi-0790000000-91a8c79b0921292bb14b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1',2'-Dihydro-1,1'-dimethyl-2'-oxo-4,4'-bipyridinium(1+) 20V, Positive-QTOFsplash10-0gir-0910000000-9766066089c8af5336db2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1',2'-Dihydro-1,1'-dimethyl-2'-oxo-4,4'-bipyridinium(1+) 40V, Positive-QTOFsplash10-0aw9-0900000000-b52ac5ad9600f4eb149e2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB013810
KNApSAcK IDNot Available
Chemspider ID158180
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound181860
PDB IDNot Available
ChEBI ID169664
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.. .