dioctyl(diphenyl)azanium bromide

C28H44BrN — CID 69327421

IUPACdioctyl(diphenyl)azanium bromide
SMILESCCCCCCCC[N+](CCCCCCCC)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C28H44N.BrH/c1-3-5-7-9-11-19-25-29(27-21-15-13-16-22-27,28-23-17-14-18-24-28)26-20-12-10-8-6-4-2;/h13-18,21-24H,3-12,19-20,25-26H2,1-2H3;1H/q+1;/p-1
InChIKeyPQYHBRQTLIVDOR-UHFFFAOYSA-M
MW474.57 g/mol
LogP6.05
Rot. Bonds16

About dioctyl(diphenyl)azanium bromide

dioctyl(diphenyl)azanium bromide (PubChem CID 69327421) has the molecular formula C28H44BrN and a molecular weight of 474.57 g/mol. Its IUPAC name is dioctyl(diphenyl)azanium bromide.

Molecular Properties

Compound Namedioctyl(diphenyl)azanium bromide
PubChem CID69327421
Molecular FormulaC28H44BrN
Molecular Weight474.57 g/mol
Exact Mass473.27
IUPAC Namedioctyl(diphenyl)azanium bromide
SMILESCCCCCCCC[N+](CCCCCCCC)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C28H44N.BrH/c1-3-5-7-9-11-19-25-29(27-21-15-13-16-22-27,28-23-17-14-18-24-28)26-20-12-10-8-6-4-2;/h13-18,21-24H,3-12,19-20,25-26H2,1-2H3;1H/q+1;/p-1
InChIKeyPQYHBRQTLIVDOR-UHFFFAOYSA-M
XLogP6.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.57
LogP ≤ 56.05
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

dihexyl(diphenyl)azanium
CID 18362526
diheptyl(diphenyl)azanium iodide
CID 69308025
dihexyl(diphenyl)azanium iodide
CID 69305411
heptyl-nonyl-diphenylazanium hydroxide
CID 175510166
hexadecyl-diphenyl-propylazanium chloride
CID 70520322
ethyl-octadecyl-diphenylazanium
CID 54523156
ethyl-icosyl-diphenylazanium hydroxide
CID 70584575
dibutyl(diphenyl)azanium chloride
CID 69306107
methyl-phenyl-di(tridecyl)azanium
CID 90292596
octadecyl(triphenyl)azanium bromide
CID 69305421
diethyl-heptadecyl-phenylazanium
CID 163210934
diethyl-hexadecyl-phenylazanium bromide
CID 163210930

Frequently Asked Questions

What is the IUPAC name of dioctyl(diphenyl)azanium bromide?
The IUPAC name of dioctyl(diphenyl)azanium bromide (CID 69327421) is dioctyl(diphenyl)azanium bromide.
What is the SMILES notation for dioctyl(diphenyl)azanium bromide?
The canonical SMILES for dioctyl(diphenyl)azanium bromide is CCCCCCCC[N+](CCCCCCCC)(c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of dioctyl(diphenyl)azanium bromide?
The InChIKey is PQYHBRQTLIVDOR-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H44N.BrH/c1-3-5-7-9-11-19-25-29(27-21-15-13-16-22-27,28-23-17-14-18-24-28)26-20-12-10-8-6-4-2;/h13-18,21-24H,3-12,19-20,25-26H2,1-2H3;1H/q+1;/p-1.
What are the key properties of dioctyl(diphenyl)azanium bromide?
dioctyl(diphenyl)azanium bromide has a molecular weight of 474.57 g/mol, XLogP of 6.05, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl(diphenyl)azanium bromide is sourced from PubChem (CID 69327421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).