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
Similar Structures

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

Taxonomy as Food Phytochemical

Family
Not Available
Class
Not Available
Sub-class
Not Available

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView

Food Sources

NameGroup
CoffeeCoffee and coffee products PublicationsShow

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

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