diethyl-hexadecyl-phenylazanium bromide

C26H48BrN — CID 163210930

IUPACdiethyl-hexadecyl-phenylazanium bromide
SMILESCCCCCCCCCCCCCCCC[N+](CC)(CC)c1ccccc1.[Br-]
InChIInChI=1S/C26H48N.BrH/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-22-25-27(5-2,6-3)26-23-20-19-21-24-26;/h19-21,23-24H,4-18,22,25H2,1-3H3;1H/q+1;/p-1
InChIKeyWILUBKZASIRKEX-UHFFFAOYSA-M
MW454.58 g/mol
LogP5.52
Rot. Bonds18

About diethyl-hexadecyl-phenylazanium bromide

diethyl-hexadecyl-phenylazanium bromide (PubChem CID 163210930) has the molecular formula C26H48BrN and a molecular weight of 454.58 g/mol. Its IUPAC name is diethyl-hexadecyl-phenylazanium bromide.

Molecular Properties

Compound Namediethyl-hexadecyl-phenylazanium bromide
PubChem CID163210930
Molecular FormulaC26H48BrN
Molecular Weight454.58 g/mol
Exact Mass453.30
IUPAC Namediethyl-hexadecyl-phenylazanium bromide
SMILESCCCCCCCCCCCCCCCC[N+](CC)(CC)c1ccccc1.[Br-]
InChIInChI=1S/C26H48N.BrH/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-22-25-27(5-2,6-3)26-23-20-19-21-24-26;/h19-21,23-24H,4-18,22,25H2,1-3H3;1H/q+1;/p-1
InChIKeyWILUBKZASIRKEX-UHFFFAOYSA-M
XLogP5.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.58
LogP ≤ 55.52
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'}

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Related Compounds

diethyl-heptadecyl-phenylazanium
CID 163210934
diethyl-icosyl-phenylazanium bromide
CID 163210919
diethyl-octyl-phenylazanium iodide
CID 175060834
dodecyl-diethyl-phenylazanium chloride
CID 70521087
diethyl-phenyl-tetradecylazanium;dimethyl-phenyl-tetradecylazanium;dihydroxide
CID 21316097
octadecyl(triphenyl)azanium bromide
CID 69305421
dioctyl(diphenyl)azanium bromide
CID 69327421
ethyl-octadecyl-diphenylazanium
CID 54523156
triphenyl(undecyl)azanium
CID 69395784
dihexyl(diphenyl)azanium
CID 18362526
ethyl-icosyl-diphenylazanium hydroxide
CID 70584575
diethyl-icosyl-(4-methylphenyl)azanium chloride
CID 20509239

Frequently Asked Questions

What is the IUPAC name of diethyl-hexadecyl-phenylazanium bromide?
The IUPAC name of diethyl-hexadecyl-phenylazanium bromide (CID 163210930) is diethyl-hexadecyl-phenylazanium bromide.
What is the SMILES notation for diethyl-hexadecyl-phenylazanium bromide?
The canonical SMILES for diethyl-hexadecyl-phenylazanium bromide is CCCCCCCCCCCCCCCC[N+](CC)(CC)c1ccccc1.[Br-].
What is the InChIKey of diethyl-hexadecyl-phenylazanium bromide?
The InChIKey is WILUBKZASIRKEX-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H48N.BrH/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-22-25-27(5-2,6-3)26-23-20-19-21-24-26;/h19-21,23-24H,4-18,22,25H2,1-3H3;1H/q+1;/p-1.
What are the key properties of diethyl-hexadecyl-phenylazanium bromide?
diethyl-hexadecyl-phenylazanium bromide has a molecular weight of 454.58 g/mol, XLogP of 5.52, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-hexadecyl-phenylazanium bromide is sourced from PubChem (CID 163210930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).