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

C29H32BrNO3 — CID 155549803

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

[1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide (PubChem CID 155549803) has the molecular formula C29H32BrNO3 and a molecular weight of 522.48 g/mol. Its IUPAC name is [1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide.

Molecular Properties

• Compound Name: [1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
• PubChem CID: 155549803
• Molecular Formula: C29H32BrNO3
• Molecular Weight: 522.48 g/mol
• Exact Mass: 521.16
• IUPAC Name: [1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
• SMILES: O=C(OC1C[N+]2(CCc3ccccc3)CCC1CC2)C(O)(c1ccccc1)c1ccccc1.[Br-]
• InChI: InChI=1S/C29H32NO3.BrH/c31-28(29(32,25-12-6-2-7-13-25)26-14-8-3-9-15-26)33-27-22-30(20-17-24(27)18-21-30)19-16-23-10-4-1-5-11-23;/h1-15,24,27,32H,16-22H2;1H/q+1;/p-1
• InChIKey: CRNAGJOXJZUMJM-UHFFFAOYSA-M
• XLogP: 1.32
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.48
LogP ≤ 5	1.32
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 [1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide?

The IUPAC name of [1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide (CID 155549803) is [1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide.

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

The canonical SMILES for [1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide is O=C(OC1C[N+]2(CCc3ccccc3)CCC1CC2)C(O)(c1ccccc1)c1ccccc1.[Br-].

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

The InChIKey is CRNAGJOXJZUMJM-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H32NO3.BrH/c31-28(29(32,25-12-6-2-7-13-25)26-14-8-3-9-15-26)33-27-22-30(20-17-24(27)18-21-30)19-16-23-10-4-1-5-11-23;/h1-15,24,27,32H,16-22H2;1H/q+1;/p-1.

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

[1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide has a molecular weight of 522.48 g/mol, XLogP of 1.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide is sourced from PubChem (CID 155549803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).