Trimethyl-[2-(pyridine-3-carbonyloxy)ethyl]azanium

Details

• Internal ID: 35b03929-6b81-4b57-97b1-2816b95f46f1
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Pyridinecarboxylic acids and derivatives > Pyridinecarboxylic acids
• IUPAC Name: trimethyl-[2-(pyridine-3-carbonyloxy)ethyl]azanium
• SMILES (Canonical): C[N+](C)(C)CCOC(=O)C1=CN=CC=C1
• SMILES (Isomeric): C[N+](C)(C)CCOC(=O)C1=CN=CC=C1
• InChI: InChI=1S/C11H17N2O2/c1-13(2,3)7-8-15-11(14)10-5-4-6-12-9-10/h4-6,9H,7-8H2,1-3H3/q+1
• InChI Key: ZMPGJEYFRZCHQC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₇N₂O₂+
• Molecular Weight: 209.26 g/mol
• Exact Mass: 209.129002789 g/mol
• Topological Polar Surface Area (TPSA): 39.20 Ų
• XlogP: 1.00

Synonyms

• Trimethyl-[2-(pyridine-3-carbonyloxy)ethyl]azanium
• SCHEMBL5968567
• CHEBI:180967
• Q63396534

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.99%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.38%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.35%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	86.48%	94.73%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.38%	89.34%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.35%	99.17%
CHEMBL4208	P20618	Proteasome component C5	85.33%	90.00%
CHEMBL2581	P07339	Cathepsin D	83.17%	98.95%
CHEMBL2535	P11166	Glucose transporter	82.31%	98.75%

Plants that contains it

• Arabidopsis thaliana

Cross-Links

• PubChem: 199845
• LOTUS: LTS0264355
• wikiData: Q63396534