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

C29H39ClNO2+ — CID 122502574

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

3-(2-chloro-2-cyclopentyl-2-phenylethoxy)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octane (PubChem CID 122502574) has the molecular formula C29H39ClNO2+ and a molecular weight of 469.09 g/mol. Its IUPAC name is 3-(2-chloro-2-cyclopentyl-2-phenylethoxy)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octane.

Molecular Properties

• Compound Name: 3-(2-chloro-2-cyclopentyl-2-phenylethoxy)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octane
• PubChem CID: 122502574
• Molecular Formula: C29H39ClNO2+
• Molecular Weight: 469.09 g/mol
• Exact Mass: 468.27
• IUPAC Name: 3-(2-chloro-2-cyclopentyl-2-phenylethoxy)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octane
• SMILES: ClC(COC1C[N+]2(CCCOc3ccccc3)CCC1CC2)(c1ccccc1)C1CCCC1
• InChI: InChI=1S/C29H39ClNO2/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/q+1
• InChIKey: RQLLQWVAVIAYBP-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.09
LogP ≤ 5	6.41
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?

The IUPAC name of 3-(2-chloro-2-cyclopentyl-2-phenylethoxy)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octane (CID 122502574) is 3-(2-chloro-2-cyclopentyl-2-phenylethoxy)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octane.

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

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

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

The InChIKey is RQLLQWVAVIAYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39ClNO2/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/q+1.

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

3-(2-chloro-2-cyclopentyl-2-phenylethoxy)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octane has a molecular weight of 469.09 g/mol, XLogP of 6.41, 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 is sourced from PubChem (CID 122502574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).