1-Methylpyridinium
precursor
Showing entry for 1-Methylpyridinium
Identification
- PhytoHub ID
- PHUB002516
- Name
- 1-Methylpyridinium
- Systematic Name
- Not Available
- Synonyms
- N-Methylpyridinium
- CAS Number
- 694-56-4
- Average Mass
- 94.136
- Monoisotopic Mass
- 94.065125682
- Chemical Formula
- C6H8N
- IUPAC Name
- 1-methylpyridin-1-ium
- InChI Key
- PQBAWAQIRZIWIV-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C6H8N/c1-7-5-3-2-4-6-7/h2-6H,1H3/q+1
- SMILES
C[N+]1=CC=CC=C1
- Structure
Structure for 1-Methylpyridinium
Calculated Properties
- Solubility (ALOGPS)
- 1.37e-01 g/l
- LogS (ALOGPS)
- -2.98
- LogP (ALOGPS)
- -3.66
- Hydrogen Acceptors
- 0
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 0
- Polar Surface Area
- 3.88
- Refractivity
- 30.0565
- Polarizability
- 10.735274312389267
- Formal Charge
- 1
- Physiological Charge
- 1
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- Not Available
- Class
- Not Available
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Pyridines and derivatives
- Super-class
- Organoheterocyclic compounds
- Sub-class
- Methylpyridines
- Direct Parent Name
- N-methylpyridinium compounds
- Alternative Parent Names
- ["Azacyclic compounds", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Organic cations", "Organonitrogen compounds", "Organopnictogen compounds", "Pyridinium derivatives"]
- External Descriptor Annotations
- ["a small molecule", "methylpyridines"]
- Substituent Names
- ["Aromatic heteromonocyclic compound", "Azacycle", "Heteroaromatic compound", "Hydrocarbon derivative", "N-methylpyridinium", "Organic cation", "Organic nitrogen compound", "Organonitrogen compound", "Organopnictogen compound", "Pyridinium"]
Spectra from Online Resources
No spectra information available
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Coffee | Coffee and coffee products | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available