Hexetidine

C₂₁H₄₅N₃ — CID 3607

About Hexetidine

Hexetidine (PubChem CID 3607) has the molecular formula C₂₁H₄₅N₃ and a molecular weight of 339.61 g/mol. Its IUPAC name is 1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinan-5-amine.

Molecular Properties

• Compound Name: Hexetidine
• PubChem CID: 3607
• Molecular Formula: C₂₁H₄₅N₃
• Molecular Weight: 339.61 g/mol
• Exact Mass: 339.36
• IUPAC Name: 1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinan-5-amine
• SMILES: CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1
• InChI: InChI=1S/C21H45N3/c1-6-10-12-19(8-3)14-23-16-21(5,22)17-24(18-23)15-20(9-4)13-11-7-2/h19-20H,6-18,22H2,1-5H3
• InChIKey: DTOUUUZOYKYHEP-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 32.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	339.61
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of Hexetidine?

The IUPAC name of Hexetidine (CID 3607) is 1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinan-5-amine.

What is the SMILES notation for Hexetidine?

The canonical SMILES for Hexetidine is CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1.

What is the InChIKey of Hexetidine?

The InChIKey is DTOUUUZOYKYHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H45N3/c1-6-10-12-19(8-3)14-23-16-21(5,22)17-24(18-23)15-20(9-4)13-11-7-2/h19-20H,6-18,22H2,1-5H3.

What are the key properties of Hexetidine?

Hexetidine has a molecular weight of 339.61 g/mol, XLogP of 4.71, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Hexetidine is sourced from PubChem (CID 3607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3607 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 3277 — approved-drug record (CC BY-SA 4.0)

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