1-dodecyl-4-[[2-[3-[(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane

C50H86N4+4 — CID 162655272

About 1-dodecyl-4-[[2-[3-[(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane

1-dodecyl-4-[[2-[3-[(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane (PubChem CID 162655272) has the molecular formula C50H86N4+4 and a molecular weight of 743.27 g/mol. Its IUPAC name is 1-dodecyl-4-[[2-[3-[(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane.

Molecular Properties

• Compound Name: 1-dodecyl-4-[[2-[3-[(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane
• PubChem CID: 162655272
• Molecular Formula: C50H86N4+4
• Molecular Weight: 743.27 g/mol
• Exact Mass: 742.68
• IUPAC Name: 1-dodecyl-4-[[2-[3-[(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane
• SMILES: CCCCCCCCCCCC[N+]12CC[N+](Cc3cccc(-c4ccccc4C[N+]45CC[N+](CCCCCCCCCCCC)(CC4)CC5)c3)(CC1)CC2
• InChI: InChI=1S/C50H86N4/c1-3-5-7-9-11-13-15-17-19-23-30-51-32-38-53(39-33-51,40-34-51)45-47-26-25-28-48(44-47)50-29-22-21-27-49(50)46-54-41-35-52(36-42-54,37-43-54)31-24-20-18-16-14-12-10-8-6-4-2/h21-22,25-29,44H,3-20,23-24,30-43,45-46H2,1-2H3/q+4
• InChIKey: GLRVXVRDJNMQDY-UHFFFAOYSA-N
• XLogP: 11.52
• TPSA: 0.00 Ų
• Rotatable Bonds: 27
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.27
LogP ≤ 5	11.52
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-[[2-[3-[(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane?

The IUPAC name of 1-dodecyl-4-[[2-[3-[(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane (CID 162655272) is 1-dodecyl-4-[[2-[3-[(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane.

What is the SMILES notation for 1-dodecyl-4-[[2-[3-[(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane?

The canonical SMILES for 1-dodecyl-4-[[2-[3-[(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane is CCCCCCCCCCCC[N+]12CC[N+](Cc3cccc(-c4ccccc4C[N+]45CC[N+](CCCCCCCCCCCC)(CC4)CC5)c3)(CC1)CC2.

What is the InChIKey of 1-dodecyl-4-[[2-[3-[(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane?

The InChIKey is GLRVXVRDJNMQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H86N4/c1-3-5-7-9-11-13-15-17-19-23-30-51-32-38-53(39-33-51,40-34-51)45-47-26-25-28-48(44-47)50-29-22-21-27-49(50)46-54-41-35-52(36-42-54,37-43-54)31-24-20-18-16-14-12-10-8-6-4-2/h21-22,25-29,44H,3-20,23-24,30-43,45-46H2,1-2H3/q+4.

What are the key properties of 1-dodecyl-4-[[2-[3-[(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane?

1-dodecyl-4-[[2-[3-[(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane has a molecular weight of 743.27 g/mol, XLogP of 11.52, 27 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-dodecyl-4-[[2-[3-[(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane is sourced from PubChem (CID 162655272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).