1-(3,5-dimethylpiperidin-1-yl)-2-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethanone

C24H44N4O2+2 — CID 3338710

About 1-(3,5-dimethylpiperidin-1-yl)-2-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethanone

1-(3,5-dimethylpiperidin-1-yl)-2-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethanone (PubChem CID 3338710) has the molecular formula C24H44N4O2+2 and a molecular weight of 420.64 g/mol. Its IUPAC name is 1-(3,5-dimethylpiperidin-1-yl)-2-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-(3,5-dimethylpiperidin-1-yl)-2-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethanone
• PubChem CID: 3338710
• Molecular Formula: C24H44N4O2+2
• Molecular Weight: 420.64 g/mol
• Exact Mass: 420.35
• IUPAC Name: 1-(3,5-dimethylpiperidin-1-yl)-2-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethanone
• SMILES: CC1CC(C)CN(C(=O)C[N+]23CC[N+](CC(=O)N4CC(C)CC(C)C4)(CC2)CC3)C1
• InChI: InChI=1S/C24H44N4O2/c1-19-11-20(2)14-25(13-19)23(29)17-27-5-8-28(9-6-27,10-7-27)18-24(30)26-15-21(3)12-22(4)16-26/h19-22H,5-18H2,1-4H3/q+2
• InChIKey: DSJCKQWXSCOIOJ-UHFFFAOYSA-N
• XLogP: 1.66
• TPSA: 40.62 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.64
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylpiperidin-1-yl)-2-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethanone?

The IUPAC name of 1-(3,5-dimethylpiperidin-1-yl)-2-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethanone (CID 3338710) is 1-(3,5-dimethylpiperidin-1-yl)-2-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethanone.

What is the SMILES notation for 1-(3,5-dimethylpiperidin-1-yl)-2-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethanone?

The canonical SMILES for 1-(3,5-dimethylpiperidin-1-yl)-2-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethanone is CC1CC(C)CN(C(=O)C[N+]23CC[N+](CC(=O)N4CC(C)CC(C)C4)(CC2)CC3)C1.

What is the InChIKey of 1-(3,5-dimethylpiperidin-1-yl)-2-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethanone?

The InChIKey is DSJCKQWXSCOIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44N4O2/c1-19-11-20(2)14-25(13-19)23(29)17-27-5-8-28(9-6-27,10-7-27)18-24(30)26-15-21(3)12-22(4)16-26/h19-22H,5-18H2,1-4H3/q+2.

What are the key properties of 1-(3,5-dimethylpiperidin-1-yl)-2-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethanone?

1-(3,5-dimethylpiperidin-1-yl)-2-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethanone has a molecular weight of 420.64 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,5-dimethylpiperidin-1-yl)-2-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethanone is sourced from PubChem (CID 3338710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).