Tributyl(octacosyl)azanium bromide

C₄₀H₈₄BrN — CID 153322850

About Tributyl(octacosyl)azanium bromide

Tributyl(octacosyl)azanium bromide (PubChem CID 153322850) has the molecular formula C₄₀H₈₄BrN and a molecular weight of 659.02 g/mol. Its IUPAC name is tributyl(octacosyl)azanium bromide.

Molecular Properties

• Compound Name: Tributyl(octacosyl)azanium bromide
• PubChem CID: 153322850
• Molecular Formula: C₄₀H₈₄BrN
• Molecular Weight: 659.02 g/mol
• Exact Mass: 657.58
• IUPAC Name: tributyl(octacosyl)azanium bromide
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCC[N+](CCCC)(CCCC)CCCC.[Br-]
• InChI: InChI=1S/C40H84N.BrH/c1-5-9-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-40-41(37-10-6-2,38-11-7-3)39-12-8-4;/h5-40H2,1-4H3;1H/q+1;/p-1
• InChIKey: BRQKRGFIYIQVOT-UHFFFAOYSA-M
• XLogP: 11.37
• TPSA: 0.00 Ų
• Rotatable Bonds: 36
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.02
LogP ≤ 5	11.37
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 Tributyl(octacosyl)azanium bromide?

The IUPAC name of Tributyl(octacosyl)azanium bromide (CID 153322850) is tributyl(octacosyl)azanium bromide.

What is the SMILES notation for Tributyl(octacosyl)azanium bromide?

The canonical SMILES for Tributyl(octacosyl)azanium bromide is CCCCCCCCCCCCCCCCCCCCCCCCCCCC[N+](CCCC)(CCCC)CCCC.[Br-].

What is the InChIKey of Tributyl(octacosyl)azanium bromide?

The InChIKey is BRQKRGFIYIQVOT-UHFFFAOYSA-M. The full InChI is InChI=1S/C40H84N.BrH/c1-5-9-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-40-41(37-10-6-2,38-11-7-3)39-12-8-4;/h5-40H2,1-4H3;1H/q+1;/p-1.

What are the key properties of Tributyl(octacosyl)azanium bromide?

Tributyl(octacosyl)azanium bromide has a molecular weight of 659.02 g/mol, XLogP of 11.37, 36 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for Tributyl(octacosyl)azanium bromide is sourced from PubChem (CID 153322850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153322850 — identifiers, structure, computed properties (public domain)

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