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

C31H64N4+4 — CID 118732354

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

1-heptyl-4-[5-(4-heptyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane (PubChem CID 118732354) has the molecular formula C31H64N4+4 and a molecular weight of 492.88 g/mol. Its IUPAC name is 1-heptyl-4-[5-(4-heptyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane.

Molecular Properties

• Compound Name: 1-heptyl-4-[5-(4-heptyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane
• PubChem CID: 118732354
• Molecular Formula: C31H64N4+4
• Molecular Weight: 492.88 g/mol
• Exact Mass: 492.51
• IUPAC Name: 1-heptyl-4-[5-(4-heptyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane
• SMILES: CCCCCCC[N+]12CC[N+](CCCCC[N+]34CC[N+](CCCCCCC)(CC3)CC4)(CC1)CC2
• InChI: InChI=1S/C31H64N4/c1-3-5-7-9-12-16-32-20-26-34(27-21-32,28-22-32)18-14-11-15-19-35-29-23-33(24-30-35,25-31-35)17-13-10-8-6-4-2/h3-31H2,1-2H3/q+4
• InChIKey: MTSSCJRCPJQNBA-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 0.00 Ų
• Rotatable Bonds: 18
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.88
LogP ≤ 5	5.42
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-heptyl-4-[5-(4-heptyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane?

The IUPAC name of 1-heptyl-4-[5-(4-heptyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane (CID 118732354) is 1-heptyl-4-[5-(4-heptyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane.

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

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

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

The InChIKey is MTSSCJRCPJQNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H64N4/c1-3-5-7-9-12-16-32-20-26-34(27-21-32,28-22-32)18-14-11-15-19-35-29-23-33(24-30-35,25-31-35)17-13-10-8-6-4-2/h3-31H2,1-2H3/q+4.

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

1-heptyl-4-[5-(4-heptyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane has a molecular weight of 492.88 g/mol, XLogP of 5.42, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-heptyl-4-[5-(4-heptyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane is sourced from PubChem (CID 118732354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).