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

C21H28BrNO4S2 — CID 11341047

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

[(3R)-1-(2-ethoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide (PubChem CID 11341047) has the molecular formula C21H28BrNO4S2 and a molecular weight of 502.50 g/mol. Its IUPAC name is [(3R)-1-(2-ethoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide.

Molecular Properties

• Compound Name: [(3R)-1-(2-ethoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
• PubChem CID: 11341047
• Molecular Formula: C21H28BrNO4S2
• Molecular Weight: 502.50 g/mol
• Exact Mass: 501.06
• IUPAC Name: [(3R)-1-(2-ethoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
• SMILES: CCOCC[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1cccs1)c1cccs1)C2.[Br-]
• InChI: InChI=1S/C21H28NO4S2.BrH/c1-2-25-12-11-22-9-7-16(8-10-22)17(15-22)26-20(23)21(24,18-5-3-13-27-18)19-6-4-14-28-19;/h3-6,13-14,16-17,24H,2,7-12,15H2,1H3;1H/q+1;/p-1/t16?,17-,22?;/m0./s1
• InChIKey: QEZNFCFRXVYRPJ-PKMIAXOUSA-M
• XLogP: 0.24
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.50
LogP ≤ 5	0.24
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 [(3R)-1-(2-ethoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide?

The IUPAC name of [(3R)-1-(2-ethoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide (CID 11341047) is [(3R)-1-(2-ethoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide.

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

The canonical SMILES for [(3R)-1-(2-ethoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide is CCOCC[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1cccs1)c1cccs1)C2.[Br-].

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

The InChIKey is QEZNFCFRXVYRPJ-PKMIAXOUSA-M. The full InChI is InChI=1S/C21H28NO4S2.BrH/c1-2-25-12-11-22-9-7-16(8-10-22)17(15-22)26-20(23)21(24,18-5-3-13-27-18)19-6-4-14-28-19;/h3-6,13-14,16-17,24H,2,7-12,15H2,1H3;1H/q+1;/p-1/t16?,17-,22?;/m0./s1.

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

[(3R)-1-(2-ethoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide has a molecular weight of 502.50 g/mol, XLogP of 0.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-(2-ethoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide is sourced from PubChem (CID 11341047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).