Oxyphenonium

C₂₁H₃₄NO₃+ — CID 5749

About Oxyphenonium

Oxyphenonium (PubChem CID 5749) has the molecular formula C₂₁H₃₄NO₃+ and a molecular weight of 348.51 g/mol. Its IUPAC name is 2-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxyethyl-diethyl-methylazanium.

Molecular Properties

• Compound Name: Oxyphenonium
• PubChem CID: 5749
• Molecular Formula: C₂₁H₃₄NO₃+
• Molecular Weight: 348.51 g/mol
• Exact Mass: 348.25
• IUPAC Name: 2-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxyethyl-diethyl-methylazanium
• SMILES: CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1
• InChI: InChI=1S/C21H34NO3/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6,8-9,12-13,19,24H,4-5,7,10-11,14-17H2,1-3H3/q+1
• InChIKey: GFRUPHOKLBPHTQ-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	348.51
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Oxyphenonium?

The IUPAC name of Oxyphenonium (CID 5749) is 2-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxyethyl-diethyl-methylazanium.

What is the SMILES notation for Oxyphenonium?

The canonical SMILES for Oxyphenonium is CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1.

What is the InChIKey of Oxyphenonium?

The InChIKey is GFRUPHOKLBPHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34NO3/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6,8-9,12-13,19,24H,4-5,7,10-11,14-17H2,1-3H3/q+1.

What are the key properties of Oxyphenonium?

Oxyphenonium has a molecular weight of 348.51 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Oxyphenonium is sourced from PubChem (CID 5749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 5749 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 2039 — approved-drug record (CC BY-SA 4.0)

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