Hexocyclium

C₂₀H₃₃N₂O+ — CID 24199

About Hexocyclium

Hexocyclium (PubChem CID 24199) has the molecular formula C₂₀H₃₃N₂O+ and a molecular weight of 317.50 g/mol. Its IUPAC name is 1-cyclohexyl-2-(4,4-dimethylpiperazin-4-ium-1-yl)-1-phenylethanol.

Molecular Properties

• Compound Name: Hexocyclium
• PubChem CID: 24199
• Molecular Formula: C₂₀H₃₃N₂O+
• Molecular Weight: 317.50 g/mol
• Exact Mass: 317.26
• IUPAC Name: 1-cyclohexyl-2-(4,4-dimethylpiperazin-4-ium-1-yl)-1-phenylethanol
• SMILES: C[N+]1(C)CCN(CC(O)(c2ccccc2)C2CCCCC2)CC1
• InChI: InChI=1S/C20H33N2O/c1-22(2)15-13-21(14-16-22)17-20(23,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3,5-6,9-10,19,23H,4,7-8,11-17H2,1-2H3/q+1
• InChIKey: ZRYHPQCHHOKSMD-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 23.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	317.50
LogP ≤ 5	2.85
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 Hexocyclium?

The IUPAC name of Hexocyclium (CID 24199) is 1-cyclohexyl-2-(4,4-dimethylpiperazin-4-ium-1-yl)-1-phenylethanol.

What is the SMILES notation for Hexocyclium?

The canonical SMILES for Hexocyclium is C[N+]1(C)CCN(CC(O)(c2ccccc2)C2CCCCC2)CC1.

What is the InChIKey of Hexocyclium?

The InChIKey is ZRYHPQCHHOKSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N2O/c1-22(2)15-13-21(14-16-22)17-20(23,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3,5-6,9-10,19,23H,4,7-8,11-17H2,1-2H3/q+1.

What are the key properties of Hexocyclium?

Hexocyclium has a molecular weight of 317.50 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Hexocyclium is sourced from PubChem (CID 24199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 24199 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1371 — approved-drug record (CC BY-SA 4.0)

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