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

C28H33BrN2O2S — CID 172790307

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

[(3R)-1-(1-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)-N-(thiophen-2-ylmethyl)carbamate bromide (PubChem CID 172790307) has the molecular formula C28H33BrN2O2S and a molecular weight of 541.56 g/mol. Its IUPAC name is [(3R)-1-(1-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)-N-(thiophen-2-ylmethyl)carbamate bromide.

Molecular Properties

• Compound Name: [(3R)-1-(1-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)-N-(thiophen-2-ylmethyl)carbamate bromide
• PubChem CID: 172790307
• Molecular Formula: C28H33BrN2O2S
• Molecular Weight: 541.56 g/mol
• Exact Mass: 540.14
• IUPAC Name: [(3R)-1-(1-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)-N-(thiophen-2-ylmethyl)carbamate bromide
• SMILES: Cc1cccc(N(Cc2cccs2)C(=O)O[C@H]2C[N+]3(C(C)c4ccccc4)CCC2CC3)c1.[Br-]
• InChI: InChI=1S/C28H33N2O2S.BrH/c1-21-8-6-11-25(18-21)29(19-26-12-7-17-33-26)28(31)32-27-20-30(15-13-24(27)14-16-30)22(2)23-9-4-3-5-10-23;/h3-12,17-18,22,24,27H,13-16,19-20H2,1-2H3;1H/q+1;/p-1/t22?,24?,27-,30?;/m0./s1
• InChIKey: PMAFWMHQTXJSSY-OICHVIOLSA-M
• XLogP: 3.57
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.56
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	0
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 [(3R)-1-(1-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)-N-(thiophen-2-ylmethyl)carbamate bromide?

The IUPAC name of [(3R)-1-(1-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)-N-(thiophen-2-ylmethyl)carbamate bromide (CID 172790307) is [(3R)-1-(1-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)-N-(thiophen-2-ylmethyl)carbamate bromide.

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

The canonical SMILES for [(3R)-1-(1-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)-N-(thiophen-2-ylmethyl)carbamate bromide is Cc1cccc(N(Cc2cccs2)C(=O)O[C@H]2C[N+]3(C(C)c4ccccc4)CCC2CC3)c1.[Br-].

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

The InChIKey is PMAFWMHQTXJSSY-OICHVIOLSA-M. The full InChI is InChI=1S/C28H33N2O2S.BrH/c1-21-8-6-11-25(18-21)29(19-26-12-7-17-33-26)28(31)32-27-20-30(15-13-24(27)14-16-30)22(2)23-9-4-3-5-10-23;/h3-12,17-18,22,24,27H,13-16,19-20H2,1-2H3;1H/q+1;/p-1/t22?,24?,27-,30?;/m0./s1.

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

[(3R)-1-(1-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)-N-(thiophen-2-ylmethyl)carbamate bromide has a molecular weight of 541.56 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-(1-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)-N-(thiophen-2-ylmethyl)carbamate bromide is sourced from PubChem (CID 172790307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).