trioctyl-[3-[4-[3-(trioctylazaniumyl)propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]propyl]azanium tetrabromide

C60H126Br4N4 — CID 10260794

About trioctyl-[3-[4-[3-(trioctylazaniumyl)propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]propyl]azanium tetrabromide

trioctyl-[3-[4-[3-(trioctylazaniumyl)propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]propyl]azanium tetrabromide (PubChem CID 10260794) has the molecular formula C60H126Br4N4 and a molecular weight of 1223.31 g/mol. Its IUPAC name is trioctyl-[3-[4-[3-(trioctylazaniumyl)propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]propyl]azanium tetrabromide.

Molecular Properties

• Compound Name: trioctyl-[3-[4-[3-(trioctylazaniumyl)propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]propyl]azanium tetrabromide
• PubChem CID: 10260794
• Molecular Formula: C60H126Br4N4
• Molecular Weight: 1223.31 g/mol
• Exact Mass: 1218.67
• IUPAC Name: trioctyl-[3-[4-[3-(trioctylazaniumyl)propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]propyl]azanium tetrabromide
• SMILES: CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCC[N+]12CC[N+](CCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC)(CC1)CC2.[Br-].[Br-].[Br-].[Br-]
• InChI: InChI=1S/C60H126N4.4BrH/c1-7-13-19-25-31-37-45-61(46-38-32-26-20-14-8-2,47-39-33-27-21-15-9-3)51-43-53-63-55-58-64(59-56-63,60-57-63)54-44-52-62(48-40-34-28-22-16-10-4,49-41-35-29-23-17-11-5)50-42-36-30-24-18-12-6;;;;/h7-60H2,1-6H3;4*1H/q+4;;;;/p-4
• InChIKey: WHGYKSJRHCREPW-UHFFFAOYSA-J
• XLogP: 5.24
• TPSA: 0.00 Ų
• Rotatable Bonds: 50
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1223.31
LogP ≤ 5	5.24
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 trioctyl-[3-[4-[3-(trioctylazaniumyl)propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]propyl]azanium tetrabromide?

The IUPAC name of trioctyl-[3-[4-[3-(trioctylazaniumyl)propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]propyl]azanium tetrabromide (CID 10260794) is trioctyl-[3-[4-[3-(trioctylazaniumyl)propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]propyl]azanium tetrabromide.

What is the SMILES notation for trioctyl-[3-[4-[3-(trioctylazaniumyl)propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]propyl]azanium tetrabromide?

The canonical SMILES for trioctyl-[3-[4-[3-(trioctylazaniumyl)propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]propyl]azanium tetrabromide is CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCC[N+]12CC[N+](CCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC)(CC1)CC2.[Br-].[Br-].[Br-].[Br-].

What is the InChIKey of trioctyl-[3-[4-[3-(trioctylazaniumyl)propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]propyl]azanium tetrabromide?

The InChIKey is WHGYKSJRHCREPW-UHFFFAOYSA-J. The full InChI is InChI=1S/C60H126N4.4BrH/c1-7-13-19-25-31-37-45-61(46-38-32-26-20-14-8-2,47-39-33-27-21-15-9-3)51-43-53-63-55-58-64(59-56-63,60-57-63)54-44-52-62(48-40-34-28-22-16-10-4,49-41-35-29-23-17-11-5)50-42-36-30-24-18-12-6;;;;/h7-60H2,1-6H3;4*1H/q+4;;;;/p-4.

What are the key properties of trioctyl-[3-[4-[3-(trioctylazaniumyl)propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]propyl]azanium tetrabromide?

trioctyl-[3-[4-[3-(trioctylazaniumyl)propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]propyl]azanium tetrabromide has a molecular weight of 1223.31 g/mol, XLogP of 5.24, 50 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for trioctyl-[3-[4-[3-(trioctylazaniumyl)propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]propyl]azanium tetrabromide is sourced from PubChem (CID 10260794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).