1-dodecyl-4-[[4-[(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane

C44H82N4+4 — CID 132580696

About 1-dodecyl-4-[[4-[(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane

1-dodecyl-4-[[4-[(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane (PubChem CID 132580696) has the molecular formula C44H82N4+4 and a molecular weight of 667.17 g/mol. Its IUPAC name is 1-dodecyl-4-[[4-[(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane.

Molecular Properties

• Compound Name: 1-dodecyl-4-[[4-[(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane
• PubChem CID: 132580696
• Molecular Formula: C44H82N4+4
• Molecular Weight: 667.17 g/mol
• Exact Mass: 666.65
• IUPAC Name: 1-dodecyl-4-[[4-[(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane
• SMILES: CCCCCCCCCCCC[N+]12CC[N+](Cc3ccc(C[N+]45CC[N+](CCCCCCCCCCCC)(CC4)CC5)cc3)(CC1)CC2
• InChI: InChI=1S/C44H82N4/c1-3-5-7-9-11-13-15-17-19-21-27-45-29-35-47(36-30-45,37-31-45)41-43-23-25-44(26-24-43)42-48-38-32-46(33-39-48,34-40-48)28-22-20-18-16-14-12-10-8-6-4-2/h23-26H,3-22,27-42H2,1-2H3/q+4
• InChIKey: DRQJUIBLEVVNBF-UHFFFAOYSA-N
• XLogP: 9.85
• TPSA: 0.00 Ų
• Rotatable Bonds: 26
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.17
LogP ≤ 5	9.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

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 1-dodecyl-4-[[4-[(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane?

The IUPAC name of 1-dodecyl-4-[[4-[(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane (CID 132580696) is 1-dodecyl-4-[[4-[(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane.

What is the SMILES notation for 1-dodecyl-4-[[4-[(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane?

The canonical SMILES for 1-dodecyl-4-[[4-[(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane is CCCCCCCCCCCC[N+]12CC[N+](Cc3ccc(C[N+]45CC[N+](CCCCCCCCCCCC)(CC4)CC5)cc3)(CC1)CC2.

What is the InChIKey of 1-dodecyl-4-[[4-[(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane?

The InChIKey is DRQJUIBLEVVNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H82N4/c1-3-5-7-9-11-13-15-17-19-21-27-45-29-35-47(36-30-45,37-31-45)41-43-23-25-44(26-24-43)42-48-38-32-46(33-39-48,34-40-48)28-22-20-18-16-14-12-10-8-6-4-2/h23-26H,3-22,27-42H2,1-2H3/q+4.

What are the key properties of 1-dodecyl-4-[[4-[(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane?

1-dodecyl-4-[[4-[(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane has a molecular weight of 667.17 g/mol, XLogP of 9.85, 26 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-dodecyl-4-[[4-[(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane is sourced from PubChem (CID 132580696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).