[1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate bromide

C25H28BrN3O3S — CID 25006198

About [1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate bromide

[1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate bromide (PubChem CID 25006198) has the molecular formula C25H28BrN3O3S and a molecular weight of 530.49 g/mol. Its IUPAC name is [1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate bromide.

Molecular Properties

• Compound Name: [1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate bromide
• PubChem CID: 25006198
• Molecular Formula: C25H28BrN3O3S
• Molecular Weight: 530.49 g/mol
• Exact Mass: 529.10
• IUPAC Name: [1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate bromide
• SMILES: O=C(Nc1ncsc1-c1ccccc1)OC12CC[N+](CCOc3ccccc3)(CC1)CC2.[Br-]
• InChI: InChI=1S/C25H27N3O3S.BrH/c29-24(27-23-22(32-19-26-23)20-7-3-1-4-8-20)31-25-11-14-28(15-12-25,16-13-25)17-18-30-21-9-5-2-6-10-21;/h1-10,19H,11-18H2;1H
• InChIKey: BOZLQKZRVVBWBW-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.49
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate bromide?

The IUPAC name of [1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate bromide (CID 25006198) is [1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate bromide.

What is the SMILES notation for [1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate bromide?

The canonical SMILES for [1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate bromide is O=C(Nc1ncsc1-c1ccccc1)OC12CC[N+](CCOc3ccccc3)(CC1)CC2.[Br-].

What is the InChIKey of [1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate bromide?

The InChIKey is BOZLQKZRVVBWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3S.BrH/c29-24(27-23-22(32-19-26-23)20-7-3-1-4-8-20)31-25-11-14-28(15-12-25,16-13-25)17-18-30-21-9-5-2-6-10-21;/h1-10,19H,11-18H2;1H.

What are the key properties of [1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate bromide?

[1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate bromide has a molecular weight of 530.49 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate bromide is sourced from PubChem (CID 25006198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).