[1-[3-[(3,4-dimethoxybenzoyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate

C33H39N2O6+ — CID 11249928

About [1-[3-[(3,4-dimethoxybenzoyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate

[1-[3-[(3,4-dimethoxybenzoyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate (PubChem CID 11249928) has the molecular formula C33H39N2O6+ and a molecular weight of 559.68 g/mol. Its IUPAC name is [1-[3-[(3,4-dimethoxybenzoyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate.

Molecular Properties

• Compound Name: [1-[3-[(3,4-dimethoxybenzoyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
• PubChem CID: 11249928
• Molecular Formula: C33H39N2O6+
• Molecular Weight: 559.68 g/mol
• Exact Mass: 559.28
• IUPAC Name: [1-[3-[(3,4-dimethoxybenzoyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
• SMILES: COc1ccc(C(=O)NCCC[N+]23CCC(CC2)C(OC(=O)C(O)(c2ccccc2)c2ccccc2)C3)cc1OC
• InChI: InChI=1S/C33H38N2O6/c1-39-28-15-14-25(22-29(28)40-2)31(36)34-18-9-19-35-20-16-24(17-21-35)30(23-35)41-32(37)33(38,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-15,22,24,30,38H,9,16-21,23H2,1-2H3/p+1
• InChIKey: LYNFSNWLAVGNEY-UHFFFAOYSA-O
• XLogP: 3.91
• TPSA: 94.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.68
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 [1-[3-[(3,4-dimethoxybenzoyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate?

The IUPAC name of [1-[3-[(3,4-dimethoxybenzoyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate (CID 11249928) is [1-[3-[(3,4-dimethoxybenzoyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate.

What is the SMILES notation for [1-[3-[(3,4-dimethoxybenzoyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate?

The canonical SMILES for [1-[3-[(3,4-dimethoxybenzoyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate is COc1ccc(C(=O)NCCC[N+]23CCC(CC2)C(OC(=O)C(O)(c2ccccc2)c2ccccc2)C3)cc1OC.

What is the InChIKey of [1-[3-[(3,4-dimethoxybenzoyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate?

The InChIKey is LYNFSNWLAVGNEY-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H38N2O6/c1-39-28-15-14-25(22-29(28)40-2)31(36)34-18-9-19-35-20-16-24(17-21-35)30(23-35)41-32(37)33(38,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-15,22,24,30,38H,9,16-21,23H2,1-2H3/p+1.

What are the key properties of [1-[3-[(3,4-dimethoxybenzoyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate?

[1-[3-[(3,4-dimethoxybenzoyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate has a molecular weight of 559.68 g/mol, XLogP of 3.91, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[(3,4-dimethoxybenzoyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate is sourced from PubChem (CID 11249928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).