Basic information
- CAS
7164-65-0- Standard SMILES
C[n+]1cccc(C(=O)O)c1- InChIKey
WWNNZCOKKKDOPX-UHFFFAOYSA-O- Molecular formula
- C7H8NO2+
- Average molar mass
- 138.14 g/mol
- Monoisotopic mass
- 138.0555035
Overview
N-methylnicotinic acid is a pyridinium ion consisting of nicotinic acid having a methyl substituent on the pyridine nitrogen. It has a role as a plant metabolite. It is functionally related to a nicotinic acid. It is a conjugate acid of a N-methylnicotinate.
Names & identifiers
- Preferred name
- 3-Carboxy-1-methylpyridinium
- IUPAC
- 1-methylpyridin-1-ium-3-carboxylic acid
Names & synonyms
3-carboxy-1-methylpyridinium7164-65-0RefChem:1067531N-Methylnicotinic acid1-methylpyridin-1-ium-3-carboxylic acid1-methylpyridine-3-carboxylic acidSR-01000838861Spectrum_000771A1JBPSpecPlus_000541Prestwick3_000593Spectrum2_000596
Show more names
Spectrum3_000791Spectrum4_001659Spectrum5_000537TRIGONELLINE_met003bmse000152NCIOpen2_003241BSPBio_000466BSPBio_002522
Database identifiers
- CAS
7164-65-0- PubChem CID
- 5571
- DTXSID
DTXSID10859465- ChEMBL
CHEMBL1187085- ChEBI
CHEBI:50521- Nikkaji
- J221.568C
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 41.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 1
- Complexity
- 136
Experimental & physicochemical properties
Collision Cross Section
122.58 Ų [M]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
124.1 Ų [M+H]+
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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