Molecular Details
DICL_CP_0307734
- 2-acetyloxyethyl(trimethyl)azanium
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0307734
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
10 9 0 0 0 0 0 0 0 0999 V2000
-4.1569 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 1...
Experimental Data
Activity Data
Target Ion Channel
Neuronal acetylcholine receptor subunit alpha-3/beta-4
Uniprot Accession Number
Function
Modulator
Species
Rattus norvegicus (Rat)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
Ki: 850 nM
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.4
Holding Potential
Not specified
Temperature
24 °C
Test Method
Binding assay
Test Species
Rattus norvegicus forebrain
Binding Information
Binding Site
Extracellular domain
Binding Site Residue
[3H]EB
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