2-oxo-2-[(1-pent-4-ynyl-1-azoniabicyclo[2.2.2]octan-3-yl)oxy]-1,1-diphenylethanolate

C26H29NO3 — CID 11223405

About 2-oxo-2-[(1-pent-4-ynyl-1-azoniabicyclo[2.2.2]octan-3-yl)oxy]-1,1-diphenylethanolate

2-oxo-2-[(1-pent-4-ynyl-1-azoniabicyclo[2.2.2]octan-3-yl)oxy]-1,1-diphenylethanolate (PubChem CID 11223405) has the molecular formula C26H29NO3 and a molecular weight of 403.52 g/mol. Its IUPAC name is 2-oxo-2-[(1-pent-4-ynyl-1-azoniabicyclo[2.2.2]octan-3-yl)oxy]-1,1-diphenylethanolate.

Molecular Properties

• Compound Name: 2-oxo-2-[(1-pent-4-ynyl-1-azoniabicyclo[2.2.2]octan-3-yl)oxy]-1,1-diphenylethanolate
• PubChem CID: 11223405
• Molecular Formula: C26H29NO3
• Molecular Weight: 403.52 g/mol
• Exact Mass: 403.21
• IUPAC Name: 2-oxo-2-[(1-pent-4-ynyl-1-azoniabicyclo[2.2.2]octan-3-yl)oxy]-1,1-diphenylethanolate
• SMILES: C#CCCC[N+]12CCC(CC1)C(OC(=O)C([O-])(c1ccccc1)c1ccccc1)C2
• InChI: InChI=1S/C26H29NO3/c1-2-3-10-17-27-18-15-21(16-19-27)24(20-27)30-25(28)26(29,22-11-6-4-7-12-22)23-13-8-5-9-14-23/h1,4-9,11-14,21,24H,3,10,15-20H2
• InChIKey: CCRDUTGVAUTPLN-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 49.36 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.52
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-[(1-pent-4-ynyl-1-azoniabicyclo[2.2.2]octan-3-yl)oxy]-1,1-diphenylethanolate?

The IUPAC name of 2-oxo-2-[(1-pent-4-ynyl-1-azoniabicyclo[2.2.2]octan-3-yl)oxy]-1,1-diphenylethanolate (CID 11223405) is 2-oxo-2-[(1-pent-4-ynyl-1-azoniabicyclo[2.2.2]octan-3-yl)oxy]-1,1-diphenylethanolate.

What is the SMILES notation for 2-oxo-2-[(1-pent-4-ynyl-1-azoniabicyclo[2.2.2]octan-3-yl)oxy]-1,1-diphenylethanolate?

The canonical SMILES for 2-oxo-2-[(1-pent-4-ynyl-1-azoniabicyclo[2.2.2]octan-3-yl)oxy]-1,1-diphenylethanolate is C#CCCC[N+]12CCC(CC1)C(OC(=O)C([O-])(c1ccccc1)c1ccccc1)C2.

What is the InChIKey of 2-oxo-2-[(1-pent-4-ynyl-1-azoniabicyclo[2.2.2]octan-3-yl)oxy]-1,1-diphenylethanolate?

The InChIKey is CCRDUTGVAUTPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO3/c1-2-3-10-17-27-18-15-21(16-19-27)24(20-27)30-25(28)26(29,22-11-6-4-7-12-22)23-13-8-5-9-14-23/h1,4-9,11-14,21,24H,3,10,15-20H2.

What are the key properties of 2-oxo-2-[(1-pent-4-ynyl-1-azoniabicyclo[2.2.2]octan-3-yl)oxy]-1,1-diphenylethanolate?

2-oxo-2-[(1-pent-4-ynyl-1-azoniabicyclo[2.2.2]octan-3-yl)oxy]-1,1-diphenylethanolate has a molecular weight of 403.52 g/mol, XLogP of 2.86, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-oxo-2-[(1-pent-4-ynyl-1-azoniabicyclo[2.2.2]octan-3-yl)oxy]-1,1-diphenylethanolate is sourced from PubChem (CID 11223405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).