octadecyl(triphenyl)azanium bromide

C36H52BrN — CID 69305421

IUPACoctadecyl(triphenyl)azanium bromide
SMILESCCCCCCCCCCCCCCCCCC[N+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C36H52N.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26-33-37(34-27-20-17-21-28-34,35-29-22-18-23-30-35)36-31-24-19-25-32-36;/h17-25,27-32H,2-16,26,33H2,1H3;1H/q+1;/p-1
InChIKeyKZGLXXYTZBTJPQ-UHFFFAOYSA-M
MW578.72 g/mol
LogP8.92
Rot. Bonds20

About octadecyl(triphenyl)azanium bromide

octadecyl(triphenyl)azanium bromide (PubChem CID 69305421) has the molecular formula C36H52BrN and a molecular weight of 578.72 g/mol. Its IUPAC name is octadecyl(triphenyl)azanium bromide.

Molecular Properties

Compound Nameoctadecyl(triphenyl)azanium bromide
PubChem CID69305421
Molecular FormulaC36H52BrN
Molecular Weight578.72 g/mol
Exact Mass577.33
IUPAC Nameoctadecyl(triphenyl)azanium bromide
SMILESCCCCCCCCCCCCCCCCCC[N+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C36H52N.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26-33-37(34-27-20-17-21-28-34,35-29-22-18-23-30-35)36-31-24-19-25-32-36;/h17-25,27-32H,2-16,26,33H2,1H3;1H/q+1;/p-1
InChIKeyKZGLXXYTZBTJPQ-UHFFFAOYSA-M
XLogP8.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.72
LogP ≤ 58.92
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

triphenyl(undecyl)azanium
CID 69395784
triphenyl(tetradecyl)azanium iodide
CID 69306289
decyl(triphenyl)azanium iodide
CID 69306188
diethyl-heptadecyl-phenylazanium
CID 163210934
diethyl-hexadecyl-phenylazanium bromide
CID 163210930
diethyl-icosyl-phenylazanium bromide
CID 163210919
dioctyl(diphenyl)azanium bromide
CID 69327421
diethyl-octyl-phenylazanium iodide
CID 175060834
dodecyl-diethyl-phenylazanium chloride
CID 70521087
dihexyl(diphenyl)azanium
CID 18362526
diheptyl(diphenyl)azanium iodide
CID 69308025
heptyl-nonyl-diphenylazanium hydroxide
CID 175510166

Frequently Asked Questions

What is the IUPAC name of octadecyl(triphenyl)azanium bromide?
The IUPAC name of octadecyl(triphenyl)azanium bromide (CID 69305421) is octadecyl(triphenyl)azanium bromide.
What is the SMILES notation for octadecyl(triphenyl)azanium bromide?
The canonical SMILES for octadecyl(triphenyl)azanium bromide is CCCCCCCCCCCCCCCCCC[N+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of octadecyl(triphenyl)azanium bromide?
The InChIKey is KZGLXXYTZBTJPQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H52N.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26-33-37(34-27-20-17-21-28-34,35-29-22-18-23-30-35)36-31-24-19-25-32-36;/h17-25,27-32H,2-16,26,33H2,1H3;1H/q+1;/p-1.
What are the key properties of octadecyl(triphenyl)azanium bromide?
octadecyl(triphenyl)azanium bromide has a molecular weight of 578.72 g/mol, XLogP of 8.92, 20 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl(triphenyl)azanium bromide is sourced from PubChem (CID 69305421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).