Bretylium

C₁₁H₁₇BrN+ — CID 2431

About Bretylium

Bretylium (PubChem CID 2431) has the molecular formula C₁₁H₁₇BrN+ and a molecular weight of 243.17 g/mol. Its IUPAC name is (2-bromophenyl)methyl-ethyl-dimethylazanium.

Molecular Properties

• Compound Name: Bretylium
• PubChem CID: 2431
• Molecular Formula: C₁₁H₁₇BrN+
• Molecular Weight: 243.17 g/mol
• Exact Mass: 242.05
• IUPAC Name: (2-bromophenyl)methyl-ethyl-dimethylazanium
• SMILES: CC[N+](C)(C)Cc1ccccc1Br
• InChI: InChI=1S/C11H17BrN/c1-4-13(2,3)9-10-7-5-6-8-11(10)12/h5-8H,4,9H2,1-3H3/q+1
• InChIKey: AAQOQKQBGPPFNS-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	243.17
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Bretylium?

The IUPAC name of Bretylium (CID 2431) is (2-bromophenyl)methyl-ethyl-dimethylazanium.

What is the SMILES notation for Bretylium?

The canonical SMILES for Bretylium is CC[N+](C)(C)Cc1ccccc1Br.

What is the InChIKey of Bretylium?

The InChIKey is AAQOQKQBGPPFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN/c1-4-13(2,3)9-10-7-5-6-8-11(10)12/h5-8H,4,9H2,1-3H3/q+1.

What are the key properties of Bretylium?

Bretylium has a molecular weight of 243.17 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for Bretylium is sourced from PubChem (CID 2431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 2431 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 394 — approved-drug record (CC BY-SA 4.0)

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