2-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-N-[2-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]ethanamine

C40H83N5+4 — CID 162669953

About 2-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-N-[2-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]ethanamine

2-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-N-[2-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]ethanamine (PubChem CID 162669953) has the molecular formula C40H83N5+4 and a molecular weight of 634.14 g/mol. Its IUPAC name is 2-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-N-[2-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]ethanamine.

Molecular Properties

• Compound Name: 2-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-N-[2-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]ethanamine
• PubChem CID: 162669953
• Molecular Formula: C40H83N5+4
• Molecular Weight: 634.14 g/mol
• Exact Mass: 633.66
• IUPAC Name: 2-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-N-[2-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]ethanamine
• SMILES: CCCCCCCCCCCC[N+]12CC[N+](CCNCC[N+]34CC[N+](CCCCCCCCCCCC)(CC3)CC4)(CC1)CC2
• InChI: InChI=1S/C40H83N5/c1-3-5-7-9-11-13-15-17-19-21-25-42-29-35-44(36-30-42,37-31-42)27-23-41-24-28-45-38-32-43(33-39-45,34-40-45)26-22-20-18-16-14-12-10-8-6-4-2/h41H,3-40H2,1-2H3/q+4
• InChIKey: NBUACHWYSCMHEH-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 12.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 28
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.14
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

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-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-N-[2-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]ethanamine?

The IUPAC name of 2-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-N-[2-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]ethanamine (CID 162669953) is 2-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-N-[2-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]ethanamine.

What is the SMILES notation for 2-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-N-[2-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]ethanamine?

The canonical SMILES for 2-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-N-[2-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]ethanamine is CCCCCCCCCCCC[N+]12CC[N+](CCNCC[N+]34CC[N+](CCCCCCCCCCCC)(CC3)CC4)(CC1)CC2.

What is the InChIKey of 2-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-N-[2-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]ethanamine?

The InChIKey is NBUACHWYSCMHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H83N5/c1-3-5-7-9-11-13-15-17-19-21-25-42-29-35-44(36-30-42,37-31-42)27-23-41-24-28-45-38-32-43(33-39-45,34-40-45)26-22-20-18-16-14-12-10-8-6-4-2/h41H,3-40H2,1-2H3/q+4.

What are the key properties of 2-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-N-[2-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]ethanamine?

2-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-N-[2-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]ethanamine has a molecular weight of 634.14 g/mol, XLogP of 7.74, 28 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-N-[2-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]ethanamine is sourced from PubChem (CID 162669953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).