1-tetradecyl-4-[5-(4-tetradecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane tetrabromide

C45H92Br4N4 — CID 78321539

About 1-tetradecyl-4-[5-(4-tetradecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane tetrabromide

1-tetradecyl-4-[5-(4-tetradecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane tetrabromide (PubChem CID 78321539) has the molecular formula C45H92Br4N4 and a molecular weight of 1008.87 g/mol. Its IUPAC name is 1-tetradecyl-4-[5-(4-tetradecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane tetrabromide.

Molecular Properties

• Compound Name: 1-tetradecyl-4-[5-(4-tetradecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane tetrabromide
• PubChem CID: 78321539
• Molecular Formula: C45H92Br4N4
• Molecular Weight: 1008.87 g/mol
• Exact Mass: 1004.41
• IUPAC Name: 1-tetradecyl-4-[5-(4-tetradecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane tetrabromide
• SMILES: CCCCCCCCCCCCCC[N+]12CC[N+](CCCCC[N+]34CC[N+](CCCCCCCCCCCCCC)(CC3)CC4)(CC1)CC2.[Br-].[Br-].[Br-].[Br-]
• InChI: InChI=1S/C45H92N4.4BrH/c1-3-5-7-9-11-13-15-17-19-21-23-26-30-46-34-40-48(41-35-46,42-36-46)32-28-25-29-33-49-43-37-47(38-44-49,39-45-49)31-27-24-22-20-18-16-14-12-10-8-6-4-2;;;;/h3-45H2,1-2H3;4*1H/q+4;;;;/p-4
• InChIKey: AWBJRYBUMCUOQO-UHFFFAOYSA-J
• XLogP: -1.10
• TPSA: 0.00 Ų
• Rotatable Bonds: 32
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	1008.87
LogP ≤ 5	-1.10
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-tetradecyl-4-[5-(4-tetradecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane tetrabromide?

The IUPAC name of 1-tetradecyl-4-[5-(4-tetradecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane tetrabromide (CID 78321539) is 1-tetradecyl-4-[5-(4-tetradecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane tetrabromide.

What is the SMILES notation for 1-tetradecyl-4-[5-(4-tetradecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane tetrabromide?

The canonical SMILES for 1-tetradecyl-4-[5-(4-tetradecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane tetrabromide is CCCCCCCCCCCCCC[N+]12CC[N+](CCCCC[N+]34CC[N+](CCCCCCCCCCCCCC)(CC3)CC4)(CC1)CC2.[Br-].[Br-].[Br-].[Br-].

What is the InChIKey of 1-tetradecyl-4-[5-(4-tetradecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane tetrabromide?

The InChIKey is AWBJRYBUMCUOQO-UHFFFAOYSA-J. The full InChI is InChI=1S/C45H92N4.4BrH/c1-3-5-7-9-11-13-15-17-19-21-23-26-30-46-34-40-48(41-35-46,42-36-46)32-28-25-29-33-49-43-37-47(38-44-49,39-45-49)31-27-24-22-20-18-16-14-12-10-8-6-4-2;;;;/h3-45H2,1-2H3;4*1H/q+4;;;;/p-4.

What are the key properties of 1-tetradecyl-4-[5-(4-tetradecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane tetrabromide?

1-tetradecyl-4-[5-(4-tetradecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane tetrabromide has a molecular weight of 1008.87 g/mol, XLogP of -1.10, 32 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tetradecyl-4-[5-(4-tetradecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane tetrabromide is sourced from PubChem (CID 78321539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).