[1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-[(5-bromothiophen-2-yl)methyl]phenyl]carbamate

C27H30BrN2O2S+ — CID 69278153

About [1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-[(5-bromothiophen-2-yl)methyl]phenyl]carbamate

[1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-[(5-bromothiophen-2-yl)methyl]phenyl]carbamate (PubChem CID 69278153) has the molecular formula C27H30BrN2O2S+ and a molecular weight of 526.52 g/mol. Its IUPAC name is [1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-[(5-bromothiophen-2-yl)methyl]phenyl]carbamate.

Molecular Properties

• Compound Name: [1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-[(5-bromothiophen-2-yl)methyl]phenyl]carbamate
• PubChem CID: 69278153
• Molecular Formula: C27H30BrN2O2S+
• Molecular Weight: 526.52 g/mol
• Exact Mass: 525.12
• IUPAC Name: [1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-[(5-bromothiophen-2-yl)methyl]phenyl]carbamate
• SMILES: O=C(Nc1ccccc1Cc1ccc(Br)s1)OC1C[N+]2(CCc3ccccc3)CCC1CC2
• InChI: InChI=1S/C27H29BrN2O2S/c28-26-11-10-23(33-26)18-22-8-4-5-9-24(22)29-27(31)32-25-19-30(16-13-21(25)14-17-30)15-12-20-6-2-1-3-7-20/h1-11,21,25H,12-19H2/p+1
• InChIKey: YRZNUVSKJBBKJK-UHFFFAOYSA-O
• XLogP: 6.50
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.52
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
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 [1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-[(5-bromothiophen-2-yl)methyl]phenyl]carbamate?

The IUPAC name of [1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-[(5-bromothiophen-2-yl)methyl]phenyl]carbamate (CID 69278153) is [1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-[(5-bromothiophen-2-yl)methyl]phenyl]carbamate.

What is the SMILES notation for [1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-[(5-bromothiophen-2-yl)methyl]phenyl]carbamate?

The canonical SMILES for [1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-[(5-bromothiophen-2-yl)methyl]phenyl]carbamate is O=C(Nc1ccccc1Cc1ccc(Br)s1)OC1C[N+]2(CCc3ccccc3)CCC1CC2.

What is the InChIKey of [1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-[(5-bromothiophen-2-yl)methyl]phenyl]carbamate?

The InChIKey is YRZNUVSKJBBKJK-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H29BrN2O2S/c28-26-11-10-23(33-26)18-22-8-4-5-9-24(22)29-27(31)32-25-19-30(16-13-21(25)14-17-30)15-12-20-6-2-1-3-7-20/h1-11,21,25H,12-19H2/p+1.

What are the key properties of [1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-[(5-bromothiophen-2-yl)methyl]phenyl]carbamate?

[1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-[(5-bromothiophen-2-yl)methyl]phenyl]carbamate has a molecular weight of 526.52 g/mol, XLogP of 6.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-[(5-bromothiophen-2-yl)methyl]phenyl]carbamate is sourced from PubChem (CID 69278153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).