Molecular Details
DICL_CP_0307730
- 2-acetyloxyethyl(trimethyl)azanium
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0307730
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: 881 nM
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
Not mention
Holding Potential
Not specified
Temperature
Not mention
Test Method
Binding assay ([3H] Epibatidine)
Test Species
Rattus norvegicus brain
Binding Information
Binding Site
Extracellular domain
Binding Site Residue
Acetylcholine Binding Site
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