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

C31H36BrNO5 — CID 161284963

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

[1-[3-(4-methoxyphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide (PubChem CID 161284963) has the molecular formula C31H36BrNO5 and a molecular weight of 582.54 g/mol. Its IUPAC name is [1-[3-(4-methoxyphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide.

Molecular Properties

• Compound Name: [1-[3-(4-methoxyphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
• PubChem CID: 161284963
• Molecular Formula: C31H36BrNO5
• Molecular Weight: 582.54 g/mol
• Exact Mass: 581.18
• IUPAC Name: [1-[3-(4-methoxyphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
• SMILES: COc1ccc(OCCC[N+]23CCC(CC2)C(OC(=O)C(O)(c2ccccc2)c2ccccc2)C3)cc1.[Br-]
• InChI: InChI=1S/C31H36NO5.BrH/c1-35-27-13-15-28(16-14-27)36-22-8-19-32-20-17-24(18-21-32)29(23-32)37-30(33)31(34,25-9-4-2-5-10-25)26-11-6-3-7-12-26;/h2-7,9-16,24,29,34H,8,17-23H2,1H3;1H/q+1;/p-1
• InChIKey: FGYGYZVLRTYGQR-UHFFFAOYSA-M
• XLogP: 1.56
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.54
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of [1-[3-(4-methoxyphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide (CID 161284963) is [1-[3-(4-methoxyphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide.

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

The canonical SMILES for [1-[3-(4-methoxyphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide is COc1ccc(OCCC[N+]23CCC(CC2)C(OC(=O)C(O)(c2ccccc2)c2ccccc2)C3)cc1.[Br-].

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

The InChIKey is FGYGYZVLRTYGQR-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H36NO5.BrH/c1-35-27-13-15-28(16-14-27)36-22-8-19-32-20-17-24(18-21-32)29(23-32)37-30(33)31(34,25-9-4-2-5-10-25)26-11-6-3-7-12-26;/h2-7,9-16,24,29,34H,8,17-23H2,1H3;1H/q+1;/p-1.

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

[1-[3-(4-methoxyphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide has a molecular weight of 582.54 g/mol, XLogP of 1.56, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-(4-methoxyphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide is sourced from PubChem (CID 161284963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).