[(2S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide

C26H30BrNO4S2 — CID 157187766

About [(2S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide

[(2S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide (PubChem CID 157187766) has the molecular formula C26H30BrNO4S2 and a molecular weight of 564.57 g/mol. Its IUPAC name is [(2S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide.

Molecular Properties

• Compound Name: [(2S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
• PubChem CID: 157187766
• Molecular Formula: C26H30BrNO4S2
• Molecular Weight: 564.57 g/mol
• Exact Mass: 563.08
• IUPAC Name: [(2S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
• SMILES: O=C(O[C@H]1CC2CC[N+]1(CCCOc1ccccc1)CC2)C(O)(c1cccs1)c1cccs1.[Br-]
• InChI: InChI=1S/C26H30NO4S2.BrH/c28-25(26(29,22-9-4-17-32-22)23-10-5-18-33-23)31-24-19-20-11-14-27(24,15-12-20)13-6-16-30-21-7-2-1-3-8-21;/h1-5,7-10,17-18,20,24,29H,6,11-16,19H2;1H/q+1;/p-1/t20?,24-,27?;/m0./s1
• InChIKey: APHZOQIAYNXYFH-MSZWFKHVSA-M
• XLogP: 2.02
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.57
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	1
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 [(2S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide?

The IUPAC name of [(2S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide (CID 157187766) is [(2S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide.

What is the SMILES notation for [(2S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide?

The canonical SMILES for [(2S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide is O=C(O[C@H]1CC2CC[N+]1(CCCOc1ccccc1)CC2)C(O)(c1cccs1)c1cccs1.[Br-].

What is the InChIKey of [(2S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide?

The InChIKey is APHZOQIAYNXYFH-MSZWFKHVSA-M. The full InChI is InChI=1S/C26H30NO4S2.BrH/c28-25(26(29,22-9-4-17-32-22)23-10-5-18-33-23)31-24-19-20-11-14-27(24,15-12-20)13-6-16-30-21-7-2-1-3-8-21;/h1-5,7-10,17-18,20,24,29H,6,11-16,19H2;1H/q+1;/p-1/t20?,24-,27?;/m0./s1.

What are the key properties of [(2S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide?

[(2S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide has a molecular weight of 564.57 g/mol, XLogP of 2.02, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide is sourced from PubChem (CID 157187766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).