1,2-Dimethylpyridinium
precursor
Showing entry for 1,2-Dimethylpyridinium
Identification
- PhytoHub ID
- PHUB002517
- Name
- 1,2-Dimethylpyridinium
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 108.163
- Monoisotopic Mass
- 108.080775746
- Chemical Formula
- C7H10N
- IUPAC Name
- 1,2-dimethylpyridin-1-ium
- InChI Key
- UMZDENILBZKMFY-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C7H10N/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3/q+1
- SMILES
CC1=CC=CC=[N+]1C
- Structure
Structure for 1,2-Dimethylpyridinium
Calculated Properties
- Solubility (ALOGPS)
- 3.84e-02 g/l
- LogS (ALOGPS)
- -3.57
- LogP (ALOGPS)
- -3.30
- Hydrogen Acceptors
- 0
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 0
- Polar Surface Area
- 3.88
- Refractivity
- 34.8975
- Polarizability
- 12.709982670841029
- 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
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
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