2-[4-[6-[4-[2-(dioctylamino)-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]hexyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N,N-dioctylacetamide

C54H108N6O2+4 — CID 10418827

About 2-[4-[6-[4-[2-(dioctylamino)-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]hexyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N,N-dioctylacetamide

2-[4-[6-[4-[2-(dioctylamino)-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]hexyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N,N-dioctylacetamide (PubChem CID 10418827) has the molecular formula C54H108N6O2+4 and a molecular weight of 873.50 g/mol. Its IUPAC name is 2-[4-[6-[4-[2-(dioctylamino)-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]hexyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N,N-dioctylacetamide.

Molecular Properties

• Compound Name: 2-[4-[6-[4-[2-(dioctylamino)-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]hexyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N,N-dioctylacetamide
• PubChem CID: 10418827
• Molecular Formula: C54H108N6O2+4
• Molecular Weight: 873.50 g/mol
• Exact Mass: 872.85
• IUPAC Name: 2-[4-[6-[4-[2-(dioctylamino)-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]hexyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N,N-dioctylacetamide
• SMILES: CCCCCCCCN(CCCCCCCC)C(=O)C[N+]12CC[N+](CCCCCC[N+]34CC[N+](CC(=O)N(CCCCCCCC)CCCCCCCC)(CC3)CC4)(CC1)CC2
• InChI: InChI=1S/C54H108N6O2/c1-5-9-13-17-21-27-33-55(34-28-22-18-14-10-6-2)53(61)51-59-45-39-57(40-46-59,41-47-59)37-31-25-26-32-38-58-42-48-60(49-43-58,50-44-58)52-54(62)56(35-29-23-19-15-11-7-3)36-30-24-20-16-12-8-4/h5-52H2,1-4H3/q+4
• InChIKey: OLDPHZZDWFZPJT-UHFFFAOYSA-N
• XLogP: 10.97
• TPSA: 40.62 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 39
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.50
LogP ≤ 5	10.97
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-[6-[4-[2-(dioctylamino)-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]hexyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N,N-dioctylacetamide?

The IUPAC name of 2-[4-[6-[4-[2-(dioctylamino)-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]hexyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N,N-dioctylacetamide (CID 10418827) is 2-[4-[6-[4-[2-(dioctylamino)-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]hexyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N,N-dioctylacetamide.

What is the SMILES notation for 2-[4-[6-[4-[2-(dioctylamino)-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]hexyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N,N-dioctylacetamide?

The canonical SMILES for 2-[4-[6-[4-[2-(dioctylamino)-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]hexyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N,N-dioctylacetamide is CCCCCCCCN(CCCCCCCC)C(=O)C[N+]12CC[N+](CCCCCC[N+]34CC[N+](CC(=O)N(CCCCCCCC)CCCCCCCC)(CC3)CC4)(CC1)CC2.

What is the InChIKey of 2-[4-[6-[4-[2-(dioctylamino)-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]hexyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N,N-dioctylacetamide?

The InChIKey is OLDPHZZDWFZPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H108N6O2/c1-5-9-13-17-21-27-33-55(34-28-22-18-14-10-6-2)53(61)51-59-45-39-57(40-46-59,41-47-59)37-31-25-26-32-38-58-42-48-60(49-43-58,50-44-58)52-54(62)56(35-29-23-19-15-11-7-3)36-30-24-20-16-12-8-4/h5-52H2,1-4H3/q+4.

What are the key properties of 2-[4-[6-[4-[2-(dioctylamino)-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]hexyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N,N-dioctylacetamide?

2-[4-[6-[4-[2-(dioctylamino)-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]hexyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N,N-dioctylacetamide has a molecular weight of 873.50 g/mol, XLogP of 10.97, 39 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-[4-[2-(dioctylamino)-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]hexyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N,N-dioctylacetamide is sourced from PubChem (CID 10418827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).