1-hexadecyl-4-[5-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane;dibromide;dichloride

C49H100Br2Cl2N4 — CID 118732363

About 1-hexadecyl-4-[5-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane;dibromide;dichloride

1-hexadecyl-4-[5-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane;dibromide;dichloride (PubChem CID 118732363) has the molecular formula C49H100Br2Cl2N4 and a molecular weight of 976.08 g/mol. Its IUPAC name is 1-hexadecyl-4-[5-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane;dibromide;dichloride.

Molecular Properties

• Compound Name: 1-hexadecyl-4-[5-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane;dibromide;dichloride
• PubChem CID: 118732363
• Molecular Formula: C49H100Br2Cl2N4
• Molecular Weight: 976.08 g/mol
• Exact Mass: 972.57
• IUPAC Name: 1-hexadecyl-4-[5-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane;dibromide;dichloride
• SMILES: CCCCCCCCCCCCCCCC[N+]12CC[N+](CCCCC[N+]34CC[N+](CCCCCCCCCCCCCCCC)(CC3)CC4)(CC1)CC2.[Br-].[Br-].[Cl-].[Cl-]
• InChI: InChI=1S/C49H100N4.2BrH.2ClH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-30-34-50-38-44-52(45-39-50,46-40-50)36-32-29-33-37-53-47-41-51(42-48-53,43-49-53)35-31-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;;;/h3-49H2,1-2H3;4*1H/q+4;;;;/p-4
• InChIKey: KZVPEYWRMUWRKB-UHFFFAOYSA-J
• XLogP: 0.46
• TPSA: 0.00 Ų
• Rotatable Bonds: 36
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	976.08
LogP ≤ 5	0.46
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-hexadecyl-4-[5-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane;dibromide;dichloride?

The IUPAC name of 1-hexadecyl-4-[5-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane;dibromide;dichloride (CID 118732363) is 1-hexadecyl-4-[5-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane;dibromide;dichloride.

What is the SMILES notation for 1-hexadecyl-4-[5-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane;dibromide;dichloride?

The canonical SMILES for 1-hexadecyl-4-[5-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane;dibromide;dichloride is CCCCCCCCCCCCCCCC[N+]12CC[N+](CCCCC[N+]34CC[N+](CCCCCCCCCCCCCCCC)(CC3)CC4)(CC1)CC2.[Br-].[Br-].[Cl-].[Cl-].

What is the InChIKey of 1-hexadecyl-4-[5-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane;dibromide;dichloride?

The InChIKey is KZVPEYWRMUWRKB-UHFFFAOYSA-J. The full InChI is InChI=1S/C49H100N4.2BrH.2ClH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-30-34-50-38-44-52(45-39-50,46-40-50)36-32-29-33-37-53-47-41-51(42-48-53,43-49-53)35-31-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;;;/h3-49H2,1-2H3;4*1H/q+4;;;;/p-4.

What are the key properties of 1-hexadecyl-4-[5-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane;dibromide;dichloride?

1-hexadecyl-4-[5-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane;dibromide;dichloride has a molecular weight of 976.08 g/mol, XLogP of 0.46, 36 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-hexadecyl-4-[5-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane;dibromide;dichloride is sourced from PubChem (CID 118732363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).