Bethanechol

C₇H₁₇N₂O₂+ — CID 2370

About Bethanechol

Bethanechol (PubChem CID 2370) has the molecular formula C₇H₁₇N₂O₂+ and a molecular weight of 161.22 g/mol. Its IUPAC name is 2-carbamoyloxypropyl(trimethyl)azanium.

Molecular Properties

• Compound Name: Bethanechol
• PubChem CID: 2370
• Molecular Formula: C₇H₁₇N₂O₂+
• Molecular Weight: 161.22 g/mol
• Exact Mass: 161.13
• IUPAC Name: 2-carbamoyloxypropyl(trimethyl)azanium
• SMILES: CC(C[N+](C)(C)C)OC(N)=O
• InChI: InChI=1S/C7H16N2O2/c1-6(11-7(8)10)5-9(2,3)4/h6H,5H2,1-4H3,(H-,8,10)/p+1
• InChIKey: NZUPCNDJBJXXRF-UHFFFAOYSA-O
• XLogP: 0.18
• TPSA: 52.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 11
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	161.22
LogP ≤ 5	0.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Bethanechol?

The IUPAC name of Bethanechol (CID 2370) is 2-carbamoyloxypropyl(trimethyl)azanium.

What is the SMILES notation for Bethanechol?

The canonical SMILES for Bethanechol is CC(C[N+](C)(C)C)OC(N)=O.

What is the InChIKey of Bethanechol?

The InChIKey is NZUPCNDJBJXXRF-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H16N2O2/c1-6(11-7(8)10)5-9(2,3)4/h6H,5H2,1-4H3,(H-,8,10)/p+1.

What are the key properties of Bethanechol?

Bethanechol has a molecular weight of 161.22 g/mol, XLogP of 0.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Bethanechol is sourced from PubChem (CID 2370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 2370 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 358 — approved-drug record (CC BY-SA 4.0)

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