[1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate bromide

C26H34BrNO4S — CID 69091748

About [1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate bromide

[1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate bromide (PubChem CID 69091748) has the molecular formula C26H34BrNO4S and a molecular weight of 536.53 g/mol. Its IUPAC name is [1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate bromide.

Molecular Properties

• Compound Name: [1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate bromide
• PubChem CID: 69091748
• Molecular Formula: C26H34BrNO4S
• Molecular Weight: 536.53 g/mol
• Exact Mass: 535.14
• IUPAC Name: [1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate bromide
• SMILES: O=C(OC1C[N+]2(CCOc3ccccc3)CCC1CC2)[C@](O)(c1cccs1)C1CCCC1.[Br-]
• InChI: InChI=1S/C26H34NO4S.BrH/c28-25(26(29,21-7-4-5-8-21)24-11-6-18-32-24)31-23-19-27(14-12-20(23)13-15-27)16-17-30-22-9-2-1-3-10-22;/h1-3,6,9-11,18,20-21,23,29H,4-5,7-8,12-17,19H2;1H/q+1;/p-1/t20?,23?,26-,27?;/m1./s1
• InChIKey: HDHXECMEKVQENC-NZBZQEQZSA-M
• XLogP: 1.36
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.53
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate bromide?

The IUPAC name of [1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate bromide (CID 69091748) is [1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate bromide.

What is the SMILES notation for [1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate bromide?

The canonical SMILES for [1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate bromide is O=C(OC1C[N+]2(CCOc3ccccc3)CCC1CC2)[C@](O)(c1cccs1)C1CCCC1.[Br-].

What is the InChIKey of [1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate bromide?

The InChIKey is HDHXECMEKVQENC-NZBZQEQZSA-M. The full InChI is InChI=1S/C26H34NO4S.BrH/c28-25(26(29,21-7-4-5-8-21)24-11-6-18-32-24)31-23-19-27(14-12-20(23)13-15-27)16-17-30-22-9-2-1-3-10-22;/h1-3,6,9-11,18,20-21,23,29H,4-5,7-8,12-17,19H2;1H/q+1;/p-1/t20?,23?,26-,27?;/m1./s1.

What are the key properties of [1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate bromide?

[1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate bromide has a molecular weight of 536.53 g/mol, XLogP of 1.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate bromide is sourced from PubChem (CID 69091748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).