2-[[1-[3-[(2-cyclopentylacetyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1,1-diphenylethanolate

C31H40N2O4 — CID 11272085

About 2-[[1-[3-[(2-cyclopentylacetyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1,1-diphenylethanolate

2-[[1-[3-[(2-cyclopentylacetyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1,1-diphenylethanolate (PubChem CID 11272085) has the molecular formula C31H40N2O4 and a molecular weight of 504.67 g/mol. Its IUPAC name is 2-[[1-[3-[(2-cyclopentylacetyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1,1-diphenylethanolate.

Molecular Properties

• Compound Name: 2-[[1-[3-[(2-cyclopentylacetyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1,1-diphenylethanolate
• PubChem CID: 11272085
• Molecular Formula: C31H40N2O4
• Molecular Weight: 504.67 g/mol
• Exact Mass: 504.30
• IUPAC Name: 2-[[1-[3-[(2-cyclopentylacetyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1,1-diphenylethanolate
• SMILES: O=C(CC1CCCC1)NCCC[N+]12CCC(CC1)C(OC(=O)C([O-])(c1ccccc1)c1ccccc1)C2
• InChI: InChI=1S/C31H40N2O4/c34-29(22-24-10-7-8-11-24)32-18-9-19-33-20-16-25(17-21-33)28(23-33)37-30(35)31(36,26-12-3-1-4-13-26)27-14-5-2-6-15-27/h1-6,12-15,24-25,28H,7-11,16-23H2,(H,32,34)
• InChIKey: IDUJVJVZQUYGDG-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 78.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.67
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3-[(2-cyclopentylacetyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1,1-diphenylethanolate?

The IUPAC name of 2-[[1-[3-[(2-cyclopentylacetyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1,1-diphenylethanolate (CID 11272085) is 2-[[1-[3-[(2-cyclopentylacetyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1,1-diphenylethanolate.

What is the SMILES notation for 2-[[1-[3-[(2-cyclopentylacetyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1,1-diphenylethanolate?

The canonical SMILES for 2-[[1-[3-[(2-cyclopentylacetyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1,1-diphenylethanolate is O=C(CC1CCCC1)NCCC[N+]12CCC(CC1)C(OC(=O)C([O-])(c1ccccc1)c1ccccc1)C2.

What is the InChIKey of 2-[[1-[3-[(2-cyclopentylacetyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1,1-diphenylethanolate?

The InChIKey is IDUJVJVZQUYGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O4/c34-29(22-24-10-7-8-11-24)32-18-9-19-33-20-16-25(17-21-33)28(23-33)37-30(35)31(36,26-12-3-1-4-13-26)27-14-5-2-6-15-27/h1-6,12-15,24-25,28H,7-11,16-23H2,(H,32,34).

What are the key properties of 2-[[1-[3-[(2-cyclopentylacetyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1,1-diphenylethanolate?

2-[[1-[3-[(2-cyclopentylacetyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1,1-diphenylethanolate has a molecular weight of 504.67 g/mol, XLogP of 3.53, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[3-[(2-cyclopentylacetyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1,1-diphenylethanolate is sourced from PubChem (CID 11272085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).