dibutyl-(4,4-dimethylpentyl)-phenylazanium

C21H38N+ — CID 175018250

IUPACdibutyl-(4,4-dimethylpentyl)-phenylazanium
SMILESCCCC[N+](CCCC)(CCCC(C)(C)C)c1ccccc1
InChIInChI=1S/C21H38N/c1-6-8-17-22(18-9-7-2,19-13-16-21(3,4)5)20-14-11-10-12-15-20/h10-12,14-15H,6-9,13,16-19H2,1-5H3/q+1
InChIKeyXAZNKKHEZOFFFV-UHFFFAOYSA-N
MW304.54 g/mol
LogP6.42
Rot. Bonds10

About dibutyl-(4,4-dimethylpentyl)-phenylazanium

dibutyl-(4,4-dimethylpentyl)-phenylazanium (PubChem CID 175018250) has the molecular formula C21H38N+ and a molecular weight of 304.54 g/mol. Its IUPAC name is dibutyl-(4,4-dimethylpentyl)-phenylazanium.

Molecular Properties

Compound Namedibutyl-(4,4-dimethylpentyl)-phenylazanium
PubChem CID175018250
Molecular FormulaC21H38N+
Molecular Weight304.54 g/mol
Exact Mass304.30
IUPAC Namedibutyl-(4,4-dimethylpentyl)-phenylazanium
SMILESCCCC[N+](CCCC)(CCCC(C)(C)C)c1ccccc1
InChIInChI=1S/C21H38N/c1-6-8-17-22(18-9-7-2,19-13-16-21(3,4)5)20-14-11-10-12-15-20/h10-12,14-15H,6-9,13,16-19H2,1-5H3/q+1
InChIKeyXAZNKKHEZOFFFV-UHFFFAOYSA-N
XLogP6.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.54
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

diethyl-hexadecyl-phenylazanium bromide
CID 163210930
diethyl-heptadecyl-phenylazanium
CID 163210934
diethyl-icosyl-phenylazanium bromide
CID 163210919
dibutyl(diphenyl)azanium chloride
CID 69306107
diethyl-octyl-phenylazanium iodide
CID 175060834
dodecyl-diethyl-phenylazanium chloride
CID 70521087
tributyl(4,4,4-triphenylbutyl)azanium
CID 118467118
benzene-1,3-dicarboxylate;bis(tributyl(phenyl)azanium)
CID 141320241
octadecyl(triphenyl)azanium bromide
CID 69305421
dioctyl(diphenyl)azanium bromide
CID 69327421
2-methylpentan-2-yl-nonyl-diphenylazanium
CID 118663520
butyl-(4,4-dimethylpentyl)-diphenylphosphanium
CID 58520425

Frequently Asked Questions

What is the IUPAC name of dibutyl-(4,4-dimethylpentyl)-phenylazanium?
The IUPAC name of dibutyl-(4,4-dimethylpentyl)-phenylazanium (CID 175018250) is dibutyl-(4,4-dimethylpentyl)-phenylazanium.
What is the SMILES notation for dibutyl-(4,4-dimethylpentyl)-phenylazanium?
The canonical SMILES for dibutyl-(4,4-dimethylpentyl)-phenylazanium is CCCC[N+](CCCC)(CCCC(C)(C)C)c1ccccc1.
What is the InChIKey of dibutyl-(4,4-dimethylpentyl)-phenylazanium?
The InChIKey is XAZNKKHEZOFFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N/c1-6-8-17-22(18-9-7-2,19-13-16-21(3,4)5)20-14-11-10-12-15-20/h10-12,14-15H,6-9,13,16-19H2,1-5H3/q+1.
What are the key properties of dibutyl-(4,4-dimethylpentyl)-phenylazanium?
dibutyl-(4,4-dimethylpentyl)-phenylazanium has a molecular weight of 304.54 g/mol, XLogP of 6.42, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl-(4,4-dimethylpentyl)-phenylazanium is sourced from PubChem (CID 175018250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).