triethylcholine   

GtoPdb Ligand ID: 4760

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 1
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 20.23
Molecular weight 146.15
XLogP 0.43
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OCC[N+](CC)(CC)CC
Isomeric SMILES OCC[N+](CC)(CC)CC
InChI InChI=1S/C8H20NO/c1-4-9(5-2,6-3)7-8-10/h10H,4-8H2,1-3H3/q+1
InChI Key GZBUMTPCIKCWFW-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
triethyl(2-hydroxyethyl)azanium
Database Links
CAS Registry No. 302-61-4 (source: Scifinder)
ChEMBL Ligand CHEMBL318993
GtoPdb PubChem SID 178101470
PubChem CID 80058
Search Google for chemical match using the InChIKey GZBUMTPCIKCWFW-UHFFFAOYSA-N
Search Google for chemicals with the same backbone GZBUMTPCIKCWFW
Search UniChem for chemical match using the InChIKey GZBUMTPCIKCWFW-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone GZBUMTPCIKCWFW
Wikipedia Triethylcholine