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

C41H84Br2Cl2N4 — CID 66555868

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

1-dodecyl-4-[5-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane;dibromide;dichloride (PubChem CID 66555868) has the molecular formula C41H84Br2Cl2N4 and a molecular weight of 863.86 g/mol. Its IUPAC name is 1-dodecyl-4-[5-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane;dibromide;dichloride.

Molecular Properties

• Compound Name: 1-dodecyl-4-[5-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane;dibromide;dichloride
• PubChem CID: 66555868
• Molecular Formula: C41H84Br2Cl2N4
• Molecular Weight: 863.86 g/mol
• Exact Mass: 860.44
• IUPAC Name: 1-dodecyl-4-[5-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane;dibromide;dichloride
• SMILES: CCCCCCCCCCCC[N+]12CC[N+](CCCCC[N+]34CC[N+](CCCCCCCCCCCC)(CC3)CC4)(CC1)CC2.[Br-].[Br-].[Cl-].[Cl-]
• InChI: InChI=1S/C41H84N4.2BrH.2ClH/c1-3-5-7-9-11-13-15-17-19-22-26-42-30-36-44(37-31-42,38-32-42)28-24-21-25-29-45-39-33-43(34-40-45,35-41-45)27-23-20-18-16-14-12-10-8-6-4-2;;;;/h3-41H2,1-2H3;4*1H/q+4;;;;/p-4
• InChIKey: BSRYGGHHQLMYKF-UHFFFAOYSA-J
• XLogP: -2.66
• TPSA: 0.00 Ų
• Rotatable Bonds: 28
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	863.86
LogP ≤ 5	-2.66
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-[5-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane;dibromide;dichloride?

The IUPAC name of 1-dodecyl-4-[5-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane;dibromide;dichloride (CID 66555868) is 1-dodecyl-4-[5-(4-dodecyl-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-dodecyl-4-[5-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane;dibromide;dichloride?

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

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

The InChIKey is BSRYGGHHQLMYKF-UHFFFAOYSA-J. The full InChI is InChI=1S/C41H84N4.2BrH.2ClH/c1-3-5-7-9-11-13-15-17-19-22-26-42-30-36-44(37-31-42,38-32-42)28-24-21-25-29-45-39-33-43(34-40-45,35-41-45)27-23-20-18-16-14-12-10-8-6-4-2;;;;/h3-41H2,1-2H3;4*1H/q+4;;;;/p-4.

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

1-dodecyl-4-[5-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane;dibromide;dichloride has a molecular weight of 863.86 g/mol, XLogP of -2.66, 28 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-dodecyl-4-[5-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane;dibromide;dichloride is sourced from PubChem (CID 66555868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).