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 Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (25.00727602,1.610162607);(38.01510062,1.615606078);(39.02292522,2.096351736);(50.01510062,1.164285512);(51.01034922,1.073183813);(51.02292522,1.881957167);(52.01817382,1.11441106);(52.03074982,1.265095579);(63.02292522,1.3110794);(64.03074982,1.648079832);(65.02599842,1.392525173);(65.03857442,1.649353066);(67.04164762,1.703721914);(68.04947222,1.167137161);(77.02599842,1.648452846);(78.03382302,3.035718973);(93.05729682,51.87506964);(94.06037171,3.729305208) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (25.00727602,1.610162607);(38.01510062,1.615606078);(39.02292522,2.096351736);(50.01510062,1.164285512);(51.01034922,1.073183813);(51.02292522,1.881957167);(52.01817382,1.11441106);(52.03074982,1.265095579);(63.02292522,1.3110794);(64.03074982,1.648079832);(65.02599842,1.392525173);(65.03857442,1.649353066);(67.04164762,1.703721914);(68.04947222,1.167137161);(77.02599842,1.648452846);(78.03382302,3.035718973);(93.05729682,51.87506964);(94.06037171,3.729305208) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (15.02292652,1.277235773);(54.03382555,0.2154930622);(63.02292652,0.3704613294);(65.03857658,1.948357448);(67.05422664,1.904385992);(94.06512568,93.57652893) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (41.03857658,3.013816519);(51.02292652,4.04412687);(53.03857658,3.029465108);(65.03857658,6.584898657);(67.05422664,11.6973245);(94.06512568,61.65735929) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (15.02292652,5.769956089);(25.00727645,4.14640241);(39.02292652,14.19944009);(41.03857658,4.174426847);(49.00727645,4.320135247);(51.02292652,9.725985408);(63.02292652,8.467621515);(65.03857658,14.60847496);(67.05422664,18.19268748) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (39.02293,48.9);(42.03383,31.64);(51.02293,21.47);(63.02293,15.34);(65.03858,37.08);(67.05423,12.69);(94.06513,100.0);(94.06513,100.0);(94.06513,100.0);(94.06513,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (39.02293,34.25);(42.03383,21.25);(53.03858,12.25);(65.03858,38.01);(67.05423,12.14);(68.04948,11.53);(68.04948,11.53);(94.06513,100.0);(94.06513,100.0);(94.06513,100.0);(94.06513,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (39.02293,22.34);(41.03858,20.25);(42.03383,30.57);(51.02293,27.45);(53.03858,42.74);(65.03858,64.33);(68.04948,100.0);(68.04948,100.0);(94.06513,27.95);(94.06513,27.95);(94.06513,27.95);(94.06513,27.95) |
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