Molecular Details
DICL_CP_0307260
- 2-hydroxyethyl(trimethyl)azanium
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0307260
PubChem CID
Molecular Formula
C5H14NO+ Molecular Weight
104.173 g/mol
Synonyms/Alias
[choline; Choline ion; Bilineurine; 62-49-7; Choline cation; 2-Hydroxy-N;N;N-trimethylethanaminium; Cholinum; Ethanaminium; 2-hydroxy-N;N;N-trimethyl-; (2-Hydroxyethyl)trimethylammonium; trimethyletha...
InChI Key
OEYIOHPDSNJKLS-UHFFFAOYSA-N
InChI
InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1
IUPAC Name
2-hydroxyethyl(trimethyl)azanium
CAS Number
14629-01-7
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
7 6 0 0 0 0 0 0 0 0999 V2000
-1.4944 1.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9337 0.0239 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0
-0.3731 -1...
Experimental Data
Activity Data
Target Ion Channel
Neuronal acetylcholine receptor subunit alpha-4/beta-2
Uniprot Accession Number
Function
Modulator
Species
Rattus norvegicus (Rat)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
Ki: 35000 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
7
Rotatable Bonds
2
logP
-0.3151
Complexity
29.9852
TPSA (Ų)
20.23
H-Bond Donors
1
H-Bond Acceptors
1
Ring Count
0