3-(2-chloro-2-cyclopentyl-2-phenylethoxy)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octane bromide

C29H39BrClNO2 — CID 160699670

About 3-(2-chloro-2-cyclopentyl-2-phenylethoxy)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octane bromide

3-(2-chloro-2-cyclopentyl-2-phenylethoxy)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octane bromide (PubChem CID 160699670) has the molecular formula C29H39BrClNO2 and a molecular weight of 548.99 g/mol. Its IUPAC name is 3-(2-chloro-2-cyclopentyl-2-phenylethoxy)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octane bromide.

Molecular Properties

• Compound Name: 3-(2-chloro-2-cyclopentyl-2-phenylethoxy)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octane bromide
• PubChem CID: 160699670
• Molecular Formula: C29H39BrClNO2
• Molecular Weight: 548.99 g/mol
• Exact Mass: 547.19
• IUPAC Name: 3-(2-chloro-2-cyclopentyl-2-phenylethoxy)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octane bromide
• SMILES: ClC(COC1C[N+]2(CCCOc3ccccc3)CCC1CC2)(c1ccccc1)C1CCCC1.[Br-]
• InChI: InChI=1S/C29H39ClNO2.BrH/c30-29(26-12-7-8-13-26,25-10-3-1-4-11-25)23-33-28-22-31(19-16-24(28)17-20-31)18-9-21-32-27-14-5-2-6-15-27;/h1-6,10-11,14-15,24,26,28H,7-9,12-13,16-23H2;1H/q+1;/p-1
• InChIKey: XDNFRHJMPABQNW-UHFFFAOYSA-M
• XLogP: 3.41
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.99
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-2-cyclopentyl-2-phenylethoxy)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octane bromide?

The IUPAC name of 3-(2-chloro-2-cyclopentyl-2-phenylethoxy)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octane bromide (CID 160699670) is 3-(2-chloro-2-cyclopentyl-2-phenylethoxy)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octane bromide.

What is the SMILES notation for 3-(2-chloro-2-cyclopentyl-2-phenylethoxy)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octane bromide?

The canonical SMILES for 3-(2-chloro-2-cyclopentyl-2-phenylethoxy)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octane bromide is ClC(COC1C[N+]2(CCCOc3ccccc3)CCC1CC2)(c1ccccc1)C1CCCC1.[Br-].

What is the InChIKey of 3-(2-chloro-2-cyclopentyl-2-phenylethoxy)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octane bromide?

The InChIKey is XDNFRHJMPABQNW-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H39ClNO2.BrH/c30-29(26-12-7-8-13-26,25-10-3-1-4-11-25)23-33-28-22-31(19-16-24(28)17-20-31)18-9-21-32-27-14-5-2-6-15-27;/h1-6,10-11,14-15,24,26,28H,7-9,12-13,16-23H2;1H/q+1;/p-1.

What are the key properties of 3-(2-chloro-2-cyclopentyl-2-phenylethoxy)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octane bromide?

3-(2-chloro-2-cyclopentyl-2-phenylethoxy)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octane bromide has a molecular weight of 548.99 g/mol, XLogP of 3.41, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chloro-2-cyclopentyl-2-phenylethoxy)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octane bromide is sourced from PubChem (CID 160699670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).