Guanethidine

C₁₀H₂₂N₄ — CID 3518

About Guanethidine

Guanethidine (PubChem CID 3518) has the molecular formula C₁₀H₂₂N₄ and a molecular weight of 198.31 g/mol. Its IUPAC name is 2-[2-(azocan-1-yl)ethyl]guanidine.

Molecular Properties

• Compound Name: Guanethidine
• PubChem CID: 3518
• Molecular Formula: C₁₀H₂₂N₄
• Molecular Weight: 198.31 g/mol
• Exact Mass: 198.18
• IUPAC Name: 2-[2-(azocan-1-yl)ethyl]guanidine
• SMILES: NC(N)=NCCN1CCCCCCC1
• InChI: InChI=1S/C10H22N4/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14/h1-9H2,(H4,11,12,13)
• InChIKey: ACGDKVXYNVEAGU-UHFFFAOYSA-N
• XLogP: 0.53
• TPSA: 67.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	198.31
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Guanethidine?

The IUPAC name of Guanethidine (CID 3518) is 2-[2-(azocan-1-yl)ethyl]guanidine.

What is the SMILES notation for Guanethidine?

The canonical SMILES for Guanethidine is NC(N)=NCCN1CCCCCCC1.

What is the InChIKey of Guanethidine?

The InChIKey is ACGDKVXYNVEAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N4/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14/h1-9H2,(H4,11,12,13).

What are the key properties of Guanethidine?

Guanethidine has a molecular weight of 198.31 g/mol, XLogP of 0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Guanethidine is sourced from PubChem (CID 3518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3518 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1342 — approved-drug record (CC BY-SA 4.0)

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