[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(5-bromothiophen-2-yl)methyl]-N-phenylcarbamate

C28H32BrN2O3S+ — CID 69277352

About [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(5-bromothiophen-2-yl)methyl]-N-phenylcarbamate

[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(5-bromothiophen-2-yl)methyl]-N-phenylcarbamate (PubChem CID 69277352) has the molecular formula C28H32BrN2O3S+ and a molecular weight of 556.55 g/mol. Its IUPAC name is [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(5-bromothiophen-2-yl)methyl]-N-phenylcarbamate.

Molecular Properties

• Compound Name: [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(5-bromothiophen-2-yl)methyl]-N-phenylcarbamate
• PubChem CID: 69277352
• Molecular Formula: C28H32BrN2O3S+
• Molecular Weight: 556.55 g/mol
• Exact Mass: 555.13
• IUPAC Name: [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(5-bromothiophen-2-yl)methyl]-N-phenylcarbamate
• SMILES: O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)N(Cc1ccc(Br)s1)c1ccccc1
• InChI: InChI=1S/C28H32BrN2O3S/c29-27-13-12-25(35-27)20-30(23-8-3-1-4-9-23)28(32)34-26-21-31(17-14-22(26)15-18-31)16-7-19-33-24-10-5-2-6-11-24/h1-6,8-13,22,26H,7,14-21H2/q+1/t22?,26-,31?/m0/s1
• InChIKey: OWCXZIGBHBWHOP-IMYXDSERSA-N
• XLogP: 6.73
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.55
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(5-bromothiophen-2-yl)methyl]-N-phenylcarbamate?

The IUPAC name of [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(5-bromothiophen-2-yl)methyl]-N-phenylcarbamate (CID 69277352) is [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(5-bromothiophen-2-yl)methyl]-N-phenylcarbamate.

What is the SMILES notation for [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(5-bromothiophen-2-yl)methyl]-N-phenylcarbamate?

The canonical SMILES for [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(5-bromothiophen-2-yl)methyl]-N-phenylcarbamate is O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)N(Cc1ccc(Br)s1)c1ccccc1.

What is the InChIKey of [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(5-bromothiophen-2-yl)methyl]-N-phenylcarbamate?

The InChIKey is OWCXZIGBHBWHOP-IMYXDSERSA-N. The full InChI is InChI=1S/C28H32BrN2O3S/c29-27-13-12-25(35-27)20-30(23-8-3-1-4-9-23)28(32)34-26-21-31(17-14-22(26)15-18-31)16-7-19-33-24-10-5-2-6-11-24/h1-6,8-13,22,26H,7,14-21H2/q+1/t22?,26-,31?/m0/s1.

What are the key properties of [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(5-bromothiophen-2-yl)methyl]-N-phenylcarbamate?

[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(5-bromothiophen-2-yl)methyl]-N-phenylcarbamate has a molecular weight of 556.55 g/mol, XLogP of 6.73, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(5-bromothiophen-2-yl)methyl]-N-phenylcarbamate is sourced from PubChem (CID 69277352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).