Molecular Details
DICL_CP_0307929
- 2-carbamoyloxyethyl(trimethyl)azanium
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0307929
PubChem CID
Molecular Formula
C6H15N2O2+ Molecular Weight
147.198 g/mol
Synonyms/Alias
[Carbamylcholine; Carbastat; Carbamoylcholine; 462-58-8; Carbacholine; choline carbamate; Choline; carbonate (ester); 2-carbamoyloxyethyl(trimethyl)azanium; 2-(carbamoyloxy)-N;N;N-trimethylethanaminiu...
InChI Key
VPJXQGSRWJZDOB-UHFFFAOYSA-O
InChI
InChI=1S/C6H14N2O2/c1-8(2,3)4-5-10-6(7)9/h4-5H2,1-3H3,(H-,7,9)/p+1
IUPAC Name
2-carbamoyloxyethyl(trimethyl)azanium
CAS Number
51-83-2
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
25 24 0 0 0 0 0 0 0 0999 V2000
-1.6340 -1.3952 -0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3852 0.0666 -0.2619 N 0 0 0 0 0 4 0 0 0 0 0 0
-1.6490 0.637...
Experimental Data
Activity Data
Target Ion Channel
Neuronal acetylcholine receptor subunit alpha-5
Uniprot Accession Number
Function
Antagonist
Species
Homo sapiens (Human)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
Ki: 3250 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
SH-EP1 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
-0.2121
Complexity
38.4348
TPSA (Ų)
52.32
H-Bond Donors
1
H-Bond Acceptors
2
Ring Count
0