2-[4-[2-(dioctylamino)-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N,N-dioctylacetamide

C42H84N4O2+2 — CID 15172594

About 2-[4-[2-(dioctylamino)-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N,N-dioctylacetamide

2-[4-[2-(dioctylamino)-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N,N-dioctylacetamide (PubChem CID 15172594) has the molecular formula C42H84N4O2+2 and a molecular weight of 677.16 g/mol. Its IUPAC name is 2-[4-[2-(dioctylamino)-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N,N-dioctylacetamide.

Molecular Properties

• Compound Name: 2-[4-[2-(dioctylamino)-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N,N-dioctylacetamide
• PubChem CID: 15172594
• Molecular Formula: C42H84N4O2+2
• Molecular Weight: 677.16 g/mol
• Exact Mass: 676.66
• IUPAC Name: 2-[4-[2-(dioctylamino)-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N,N-dioctylacetamide
• SMILES: CCCCCCCCN(CCCCCCCC)C(=O)C[N+]12CC[N+](CC(=O)N(CCCCCCCC)CCCCCCCC)(CC1)CC2
• InChI: InChI=1S/C42H84N4O2/c1-5-9-13-17-21-25-29-43(30-26-22-18-14-10-6-2)41(47)39-45-33-36-46(37-34-45,38-35-45)40-42(48)44(31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h5-40H2,1-4H3/q+2
• InChIKey: KKWNAQPVYIBTRD-UHFFFAOYSA-N
• XLogP: 9.75
• TPSA: 40.62 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 32
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.16
LogP ≤ 5	9.75
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(dioctylamino)-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N,N-dioctylacetamide?

The IUPAC name of 2-[4-[2-(dioctylamino)-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N,N-dioctylacetamide (CID 15172594) is 2-[4-[2-(dioctylamino)-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N,N-dioctylacetamide.

What is the SMILES notation for 2-[4-[2-(dioctylamino)-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N,N-dioctylacetamide?

The canonical SMILES for 2-[4-[2-(dioctylamino)-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N,N-dioctylacetamide is CCCCCCCCN(CCCCCCCC)C(=O)C[N+]12CC[N+](CC(=O)N(CCCCCCCC)CCCCCCCC)(CC1)CC2.

What is the InChIKey of 2-[4-[2-(dioctylamino)-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N,N-dioctylacetamide?

The InChIKey is KKWNAQPVYIBTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H84N4O2/c1-5-9-13-17-21-25-29-43(30-26-22-18-14-10-6-2)41(47)39-45-33-36-46(37-34-45,38-35-45)40-42(48)44(31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h5-40H2,1-4H3/q+2.

What are the key properties of 2-[4-[2-(dioctylamino)-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N,N-dioctylacetamide?

2-[4-[2-(dioctylamino)-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N,N-dioctylacetamide has a molecular weight of 677.16 g/mol, XLogP of 9.75, 32 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(dioctylamino)-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N,N-dioctylacetamide is sourced from PubChem (CID 15172594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).