tributyl(octacosyl)azanium bromide

C40H84BrN — CID 153322850

IUPACtributyl(octacosyl)azanium bromide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCC[N+](CCCC)(CCCC)CCCC.[Br-]
InChIInChI=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
InChIKeyBRQKRGFIYIQVOT-UHFFFAOYSA-M
MW659.02 g/mol
LogP11.37
Rot. Bonds36

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 Nametributyl(octacosyl)azanium bromide
PubChem CID153322850
Molecular FormulaC40H84BrN
Molecular Weight659.02 g/mol
Exact Mass657.58
IUPAC Nametributyl(octacosyl)azanium bromide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCC[N+](CCCC)(CCCC)CCCC.[Br-]
InChIInChI=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
InChIKeyBRQKRGFIYIQVOT-UHFFFAOYSA-M
XLogP11.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds36
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.02
LogP ≤ 511.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze tributyl(octacosyl)azanium bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dibutyl(dihexadecyl)azanium bromide
CID 87776722
tributyl(dodecyl)azanium bromide
CID 19858509
dodecyl(tripentyl)azanium bromide
CID 87778568
dibutyl(diheptyl)azanium
CID 87534229
tributyl(hexadecyl)azanium
CID 3083031
tributyl(heptyl)azanium
CID 5003685
tris(trihexyl(tetradecyl)azanium);tribromide
CID 170566569
bis(tetrahexylazanium) dibromide
CID 172733751
tributyl(triacontyl)azanium
CID 153322884
trihexyl-[10-(trihexylazaniumyl)decyl]azanium dibromide
CID 86139253
butyl-heptyl-hexyl-pentylazanium iodide
CID 71382087
tributyl-[6-(tributylazaniumyl)hexyl]azanium dihydroxide
CID 15376281

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).