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

C23H48Br4N4 — CID 118732351

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

1-propyl-4-[5-(4-propyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane tetrabromide (PubChem CID 118732351) has the molecular formula C23H48Br4N4 and a molecular weight of 700.28 g/mol. Its IUPAC name is 1-propyl-4-[5-(4-propyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane tetrabromide.

Molecular Properties

• Compound Name: 1-propyl-4-[5-(4-propyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane tetrabromide
• PubChem CID: 118732351
• Molecular Formula: C23H48Br4N4
• Molecular Weight: 700.28 g/mol
• Exact Mass: 696.06
• IUPAC Name: 1-propyl-4-[5-(4-propyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane tetrabromide
• SMILES: CCC[N+]12CC[N+](CCCCC[N+]34CC[N+](CCC)(CC3)CC4)(CC1)CC2.[Br-].[Br-].[Br-].[Br-]
• InChI: InChI=1S/C23H48N4.4BrH/c1-3-8-24-12-18-26(19-13-24,20-14-24)10-6-5-7-11-27-21-15-25(9-4-2,16-22-27)17-23-27;;;;/h3-23H2,1-2H3;4*1H/q+4;;;;/p-4
• InChIKey: SHFNLEDUANTIPG-UHFFFAOYSA-J
• XLogP: -9.69
• TPSA: 0.00 Ų
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	700.28
LogP ≤ 5	-9.69
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-propyl-4-[5-(4-propyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane tetrabromide?

The IUPAC name of 1-propyl-4-[5-(4-propyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane tetrabromide (CID 118732351) is 1-propyl-4-[5-(4-propyl-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-propyl-4-[5-(4-propyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane tetrabromide?

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

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

The InChIKey is SHFNLEDUANTIPG-UHFFFAOYSA-J. The full InChI is InChI=1S/C23H48N4.4BrH/c1-3-8-24-12-18-26(19-13-24,20-14-24)10-6-5-7-11-27-21-15-25(9-4-2,16-22-27)17-23-27;;;;/h3-23H2,1-2H3;4*1H/q+4;;;;/p-4.

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

1-propyl-4-[5-(4-propyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane tetrabromide has a molecular weight of 700.28 g/mol, XLogP of -9.69, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-propyl-4-[5-(4-propyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane tetrabromide is sourced from PubChem (CID 118732351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).