Bethanechol Chloride

C7H17ClN2O2 — CID 11548

IUPAC2-carbamoyloxypropyl(trimethyl)azanium chloride
SMILESCC(C[N+](C)(C)C)OC(=O)N.[Cl-]
InChIInChI=1S/C7H16N2O2.ClH/c1-6(11-7(8)10)5-9(2,3)4;/h6H,5H2,1-4H3,(H-,8,10);1H
InChIKeyXXRMYXBSBOVVBH-UHFFFAOYSA-N
MW196.67 g/mol
LogP—
Rot. Bonds4

About Bethanechol Chloride

Bethanechol Chloride (PubChem CID 11548) has the molecular formula C7H17ClN2O2 and a molecular weight of 196.67 g/mol. Its IUPAC name is 2-carbamoyloxypropyl(trimethyl)azanium chloride.

Molecular Properties

Compound NameBethanechol Chloride
PubChem CID11548
Molecular FormulaC7H17ClN2O2
Molecular Weight196.67 g/mol
Exact Mass196.10
IUPAC Name2-carbamoyloxypropyl(trimethyl)azanium chloride
SMILESCC(C[N+](C)(C)C)OC(=O)N.[Cl-]
InChIInChI=1S/C7H16N2O2.ClH/c1-6(11-7(8)10)5-9(2,3)4;/h6H,5H2,1-4H3,(H-,8,10);1H
InChIKeyXXRMYXBSBOVVBH-UHFFFAOYSA-N
XLogP—
TPSA52.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity140

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze Bethanechol Chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Carbachol
CID 5831
Bethanechol
CID 2370
Carbamylcholine
CID 2551
(S)-bethanechol
CID 6603779
2-(Carbamoyloxy)-N,N,N-trimethylpropan-1-aminium iodide
CID 24195981
Carbamic acid, 2-(dimethylamino)ethyl ester
CID 48131
2-Diethylaminoethyl carbamate
CID 458588
2-Propanol, 1-(dimethylamino)-, 2-carbamate
CID 55280985
(R)-Bethanechol
CID 40467081
(2R)-2-(carbamoyloxy)-N,N,N-trimethylpropan-1-aminium chloride
CID 45266827
2-Carbamoyloxyethyl-ethyl-dimethylazanium
CID 15029218
2-Carbamoyloxyethyl(trimethyl)azanium;chloride;hydrochloride
CID 23615620

Frequently Asked Questions

What is the IUPAC name of Bethanechol Chloride?
The IUPAC name of Bethanechol Chloride (CID 11548) is 2-carbamoyloxypropyl(trimethyl)azanium chloride.
What is the SMILES notation for Bethanechol Chloride?
The canonical SMILES for Bethanechol Chloride is CC(C[N+](C)(C)C)OC(=O)N.[Cl-].
What is the InChIKey of Bethanechol Chloride?
The InChIKey is XXRMYXBSBOVVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2O2.ClH/c1-6(11-7(8)10)5-9(2,3)4;/h6H,5H2,1-4H3,(H-,8,10);1H.
What are the key properties of Bethanechol Chloride?
Bethanechol Chloride has a molecular weight of 196.67 g/mol, XLogP of not available, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Bethanechol Chloride is sourced from PubChem (CID 11548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).