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

C47H96Br4N4 — CID 118732361

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

1-pentadecyl-4-[5-(4-pentadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane tetrabromide (PubChem CID 118732361) has the molecular formula C47H96Br4N4 and a molecular weight of 1036.93 g/mol. Its IUPAC name is 1-pentadecyl-4-[5-(4-pentadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane tetrabromide.

Molecular Properties

• Compound Name: 1-pentadecyl-4-[5-(4-pentadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane tetrabromide
• PubChem CID: 118732361
• Molecular Formula: C47H96Br4N4
• Molecular Weight: 1036.93 g/mol
• Exact Mass: 1032.44
• IUPAC Name: 1-pentadecyl-4-[5-(4-pentadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane tetrabromide
• SMILES: CCCCCCCCCCCCCCC[N+]12CC[N+](CCCCC[N+]34CC[N+](CCCCCCCCCCCCCCC)(CC3)CC4)(CC1)CC2.[Br-].[Br-].[Br-].[Br-]
• InChI: InChI=1S/C47H96N4.4BrH/c1-3-5-7-9-11-13-15-17-19-21-23-25-28-32-48-36-42-50(43-37-48,44-38-48)34-30-27-31-35-51-45-39-49(40-46-51,41-47-51)33-29-26-24-22-20-18-16-14-12-10-8-6-4-2;;;;/h3-47H2,1-2H3;4*1H/q+4;;;;/p-4
• InChIKey: AJQILRVEKGVXBS-UHFFFAOYSA-J
• XLogP: -0.32
• TPSA: 0.00 Ų
• Rotatable Bonds: 34
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	1036.93
LogP ≤ 5	-0.32
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-pentadecyl-4-[5-(4-pentadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane tetrabromide?

The IUPAC name of 1-pentadecyl-4-[5-(4-pentadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane tetrabromide (CID 118732361) is 1-pentadecyl-4-[5-(4-pentadecyl-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-pentadecyl-4-[5-(4-pentadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane tetrabromide?

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

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

The InChIKey is AJQILRVEKGVXBS-UHFFFAOYSA-J. The full InChI is InChI=1S/C47H96N4.4BrH/c1-3-5-7-9-11-13-15-17-19-21-23-25-28-32-48-36-42-50(43-37-48,44-38-48)34-30-27-31-35-51-45-39-49(40-46-51,41-47-51)33-29-26-24-22-20-18-16-14-12-10-8-6-4-2;;;;/h3-47H2,1-2H3;4*1H/q+4;;;;/p-4.

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

1-pentadecyl-4-[5-(4-pentadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane tetrabromide has a molecular weight of 1036.93 g/mol, XLogP of -0.32, 34 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-pentadecyl-4-[5-(4-pentadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane tetrabromide is sourced from PubChem (CID 118732361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).