3-(2-Carboxyethyl)-1,4-dimethylpyridinium

Details

• Internal ID: a2dab52f-36a5-4aef-b5e4-07cdb39f9464
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Methylpyridines > N-methylpyridinium compounds
• IUPAC Name: 3-(1,4-dimethylpyridin-1-ium-3-yl)propanoic acid
• SMILES (Canonical): CC1=C(C=[N+](C=C1)C)CCC(=O)O
• SMILES (Isomeric): CC1=C(C=[N+](C=C1)C)CCC(=O)O
• InChI: InChI=1S/C10H13NO2/c1-8-5-6-11(2)7-9(8)3-4-10(12)13/h5-7H,3-4H2,1-2H3/p+1
• InChI Key: GOOKIFCKRCPTIL-UHFFFAOYSA-O
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄NO₂+
• Molecular Weight: 180.22 g/mol
• Exact Mass: 180.102453689 g/mol
• Topological Polar Surface Area (TPSA): 41.20 Ų
• XlogP: 1.10

Synonyms

• 3-(1,4-dimethylpyridin-1-ium-3-yl)propanoic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.83%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	91.27%	83.82%
CHEMBL3401	O75469	Pregnane X receptor	90.08%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.94%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.39%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.60%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10329908
• LOTUS: LTS0079509
• wikiData: Q105014325