3-(2-cyclopentyl-2-methoxy-2-pyridin-3-ylethoxy)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octane

C29H41N2O3+ — CID 122502567

About 3-(2-cyclopentyl-2-methoxy-2-pyridin-3-ylethoxy)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octane

3-(2-cyclopentyl-2-methoxy-2-pyridin-3-ylethoxy)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octane (PubChem CID 122502567) has the molecular formula C29H41N2O3+ and a molecular weight of 465.66 g/mol. Its IUPAC name is 3-(2-cyclopentyl-2-methoxy-2-pyridin-3-ylethoxy)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octane.

Molecular Properties

• Compound Name: 3-(2-cyclopentyl-2-methoxy-2-pyridin-3-ylethoxy)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octane
• PubChem CID: 122502567
• Molecular Formula: C29H41N2O3+
• Molecular Weight: 465.66 g/mol
• Exact Mass: 465.31
• IUPAC Name: 3-(2-cyclopentyl-2-methoxy-2-pyridin-3-ylethoxy)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octane
• SMILES: COC(COC1C[N+]2(CCCOc3ccccc3)CCC1CC2)(c1cccnc1)C1CCCC1
• InChI: InChI=1S/C29H41N2O3/c1-32-29(25-9-5-6-10-25,26-11-7-16-30-21-26)23-34-28-22-31(18-14-24(28)15-19-31)17-8-20-33-27-12-3-2-4-13-27/h2-4,7,11-13,16,21,24-25,28H,5-6,8-10,14-15,17-20,22-23H2,1H3/q+1
• InChIKey: MYHGQNZNWXSRRD-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 40.58 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.66
LogP ≤ 5	5.21
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 3-(2-cyclopentyl-2-methoxy-2-pyridin-3-ylethoxy)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octane?

The IUPAC name of 3-(2-cyclopentyl-2-methoxy-2-pyridin-3-ylethoxy)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octane (CID 122502567) is 3-(2-cyclopentyl-2-methoxy-2-pyridin-3-ylethoxy)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octane.

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

The canonical SMILES for 3-(2-cyclopentyl-2-methoxy-2-pyridin-3-ylethoxy)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octane is COC(COC1C[N+]2(CCCOc3ccccc3)CCC1CC2)(c1cccnc1)C1CCCC1.

What is the InChIKey of 3-(2-cyclopentyl-2-methoxy-2-pyridin-3-ylethoxy)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octane?

The InChIKey is MYHGQNZNWXSRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N2O3/c1-32-29(25-9-5-6-10-25,26-11-7-16-30-21-26)23-34-28-22-31(18-14-24(28)15-19-31)17-8-20-33-27-12-3-2-4-13-27/h2-4,7,11-13,16,21,24-25,28H,5-6,8-10,14-15,17-20,22-23H2,1H3/q+1.

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

3-(2-cyclopentyl-2-methoxy-2-pyridin-3-ylethoxy)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octane has a molecular weight of 465.66 g/mol, XLogP of 5.21, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-cyclopentyl-2-methoxy-2-pyridin-3-ylethoxy)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octane is sourced from PubChem (CID 122502567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).