Molecular Details
DICL_CP_0307763
- 2-acetyloxyethyl(trimethyl)azanium
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0307763
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
3.9432 0.4618 -0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8916 -0.5933 -0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1597 -1.717...
Experimental Data
Activity Data
Target Ion Channel
Neuronal acetylcholine receptor subunit alpha-7
Uniprot Accession Number
Function
Agonist
Species
Rattus norvegicus (Rat)
IC50
N/A (Not available)
EC50
EC50: 28000 nM
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
Not mention
Holding Potential
−60 mV mV
Temperature
Not mention
Test Method
Patch-clamping
Test Species
Xenopus laevis oocyte
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