Molecular Details
DICL_CP_0307779
- 2-acetyloxyethyl(trimethyl)azanium
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0307779
PubChem CID
Molecular Formula
C7H16NO2+ Molecular Weight
146.21 g/mol
Synonyms/Alias
[acetylcholine; Choline acetate; 51-84-3; O-Acetylcholine; (2-Acetoxyethyl)trimethylammonium; Acetyl choline ion; Acetylcholinum; Choline acetate (ester); Acetyl choline cation; 2-(Acetyloxy)-N;N;N-tr...
InChI Key
OIPILFWXSMYKGL-UHFFFAOYSA-N
InChI
InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1
IUPAC Name
2-acetyloxyethyl(trimethyl)azanium
CAS Number
3040-38-8
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
26 25 0 0 0 0 0 0 0 0999 V2000
4.3486 -0.0757 0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9287 -0.4989 0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6071 -1.242...
Experimental Data
Activity Data
Target Ion Channel
Neuronal acetylcholine receptor subunit alpha-2/beta-4
Uniprot Accession Number
Function
Agonist
Species
Rattus norvegicus (Rat)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
Ki: 110 nM
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.4
Holding Potential
Not specified
Temperature
Room Temperature
Test Method
Binding assay ([3H] Epibatidine)
Test Species
tsA cell
Binding Information
Binding Site
Extracellular domain
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
10
Rotatable Bonds
3
logP
0.2557
Complexity
39.5324
TPSA (Ų)
26.3
H-Bond Donors
0
H-Bond Acceptors
2
Ring Count
0