Hexamethonium

C₁₂H₃₀N₂+2 — CID 3604

About Hexamethonium

Hexamethonium (PubChem CID 3604) has the molecular formula C₁₂H₃₀N₂+2 and a molecular weight of 202.39 g/mol. Its IUPAC name is trimethyl-[6-(trimethylazaniumyl)hexyl]azanium.

Molecular Properties

• Compound Name: Hexamethonium
• PubChem CID: 3604
• Molecular Formula: C₁₂H₃₀N₂+2
• Molecular Weight: 202.39 g/mol
• Exact Mass: 202.24
• IUPAC Name: trimethyl-[6-(trimethylazaniumyl)hexyl]azanium
• SMILES: C[N+](C)(C)CCCCCC[N+](C)(C)C
• InChI: InChI=1S/C12H30N2/c1-13(2,3)11-9-7-8-10-12-14(4,5)6/h7-12H2,1-6H3/q+2
• InChIKey: VZJFGSRCJCXDSG-UHFFFAOYSA-N
• XLogP: 1.96
• TPSA: 0.00 Ų
• Rotatable Bonds: 7
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	202.39
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Hexamethonium?

The IUPAC name of Hexamethonium (CID 3604) is trimethyl-[6-(trimethylazaniumyl)hexyl]azanium.

What is the SMILES notation for Hexamethonium?

The canonical SMILES for Hexamethonium is C[N+](C)(C)CCCCCC[N+](C)(C)C.

What is the InChIKey of Hexamethonium?

The InChIKey is VZJFGSRCJCXDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H30N2/c1-13(2,3)11-9-7-8-10-12-14(4,5)6/h7-12H2,1-6H3/q+2.

What are the key properties of Hexamethonium?

Hexamethonium has a molecular weight of 202.39 g/mol, XLogP of 1.96, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for Hexamethonium is sourced from PubChem (CID 3604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3604 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1366 — approved-drug record (CC BY-SA 4.0)

How this page is built: methodology · editorial policy & corrections.