N-Methylpyridinium
precursor
Showing entry for N-Methylpyridinium
Identification
- PhytoHub ID
- PHUB002554
- Name
- N-Methylpyridinium
- Systematic Name
- N-Methylpyridinium
- Synonyms
- 1-Methylpyridinium
- 1-Methylpyridinium chloride
- 1-Methylpyridinium iodide
- 1-Methylpyridinium mu-iodotetraiododimercurate (1-)
- 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
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
- 10.735441955631517
- 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
- HMDB
- HMDB0240545
- FooDB (Compounds)
- FDB093740
- PubChem
- 13597
- ChEBI
- 15761
- KEGG
- C02724
Taxonomy as Food Phytochemical
- Family
- N-containing compounds
- Class
- Alkaloids
- Sub-class
- Purine and pyrimidine alkaloids
Taxonomy as Metabolite
- Metabolite Family
- N-containing compound metabolites
- Metabolite Class
- Alkaloid metabolites
- Metabolite Sub-class
- Purines and pyrimidines (parent, host and microbial metabolites)
Taxonomy of its Food Phytochemical Precursor(s)
Food Phytochemical | Family | Class | Sub-class | |
---|---|---|---|---|
N-Methylpyridinium | N-containing compounds | Alkaloids | Purine and pyrimidine alkaloids | Show Food Phytochemical |
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 |
Food Sources of its Food Phytochemical(s)
Food Phytochemical | Food Source | Food Source Group | |||
---|---|---|---|---|---|
N-Methylpyridinium | Coffee | Coffee and coffee products | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N-Methylpyridinium | N-Methylpyridinium | human | plasma, urine | unchanged | 5h-8h | 0.5-2µmol/L | 10-30% | C6H8N | 94.065125682 | Detailed Intervention Studies | Publications |
Inter-Individual Variations in Metabolism
Food Phytochemical | Metabolite | Effect | Value | |||
---|---|---|---|---|---|---|
N-Methylpyridinium | N-Methylpyridinium | Age | Not studied | |||
N-Methylpyridinium | N-Methylpyridinium | Bmi | Not studied | |||
N-Methylpyridinium | N-Methylpyridinium | Ethnicity | Not studied | |||
N-Methylpyridinium | N-Methylpyridinium | Genotype | Not studied | |||
N-Methylpyridinium | N-Methylpyridinium | Health_status | Not studied | |||
N-Methylpyridinium | N-Methylpyridinium | Microbiota | Not studied | |||
N-Methylpyridinium | N-Methylpyridinium | Sex | Not studied | |||
N-Methylpyridinium | N-Methylpyridinium | Smoking | Not studied |