[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-(thiophen-3-ylmethyl)carbamate bromide

C27H31BrN2O3S — CID 10165876

About [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-(thiophen-3-ylmethyl)carbamate bromide

[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-(thiophen-3-ylmethyl)carbamate bromide (PubChem CID 10165876) has the molecular formula C27H31BrN2O3S and a molecular weight of 543.53 g/mol. Its IUPAC name is [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-(thiophen-3-ylmethyl)carbamate bromide.

Molecular Properties

• Compound Name: [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-(thiophen-3-ylmethyl)carbamate bromide
• PubChem CID: 10165876
• Molecular Formula: C27H31BrN2O3S
• Molecular Weight: 543.53 g/mol
• Exact Mass: 542.12
• IUPAC Name: [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-(thiophen-3-ylmethyl)carbamate bromide
• SMILES: O=C(O[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)N(Cc1ccsc1)c1ccccc1.[Br-]
• InChI: InChI=1S/C27H31N2O3S.BrH/c30-27(28(19-22-13-18-33-21-22)24-7-3-1-4-8-24)32-26-20-29(14-11-23(26)12-15-29)16-17-31-25-9-5-2-6-10-25;/h1-10,13,18,21,23,26H,11-12,14-17,19-20H2;1H/q+1;/p-1/t23?,26-,29?;/m0./s1
• InChIKey: RUMIBZGNGQBYPD-DSSKCDFUSA-M
• XLogP: 2.58
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.53
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-(thiophen-3-ylmethyl)carbamate bromide?

The IUPAC name of [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-(thiophen-3-ylmethyl)carbamate bromide (CID 10165876) is [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-(thiophen-3-ylmethyl)carbamate bromide.

What is the SMILES notation for [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-(thiophen-3-ylmethyl)carbamate bromide?

The canonical SMILES for [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-(thiophen-3-ylmethyl)carbamate bromide is O=C(O[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)N(Cc1ccsc1)c1ccccc1.[Br-].

What is the InChIKey of [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-(thiophen-3-ylmethyl)carbamate bromide?

The InChIKey is RUMIBZGNGQBYPD-DSSKCDFUSA-M. The full InChI is InChI=1S/C27H31N2O3S.BrH/c30-27(28(19-22-13-18-33-21-22)24-7-3-1-4-8-24)32-26-20-29(14-11-23(26)12-15-29)16-17-31-25-9-5-2-6-10-25;/h1-10,13,18,21,23,26H,11-12,14-17,19-20H2;1H/q+1;/p-1/t23?,26-,29?;/m0./s1.

What are the key properties of [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-(thiophen-3-ylmethyl)carbamate bromide?

[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-(thiophen-3-ylmethyl)carbamate bromide has a molecular weight of 543.53 g/mol, XLogP of 2.58, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-(thiophen-3-ylmethyl)carbamate bromide is sourced from PubChem (CID 10165876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).