trihexylazanium bromide

C18H40BrN — CID 54105866

IUPACtrihexylazanium bromide
SMILESCCCCCC[NH+](CCCCCC)CCCCCC.[Br-]
InChIInChI=1S/C18H39N.BrH/c1-4-7-10-13-16-19(17-14-11-8-5-2)18-15-12-9-6-3;/h4-18H2,1-3H3;1H
InChIKeyOZHVLOFHCQYIJW-UHFFFAOYSA-N
MW350.43 g/mol
LogP1.62
Rot. Bonds15

About trihexylazanium bromide

trihexylazanium bromide (PubChem CID 54105866) has the molecular formula C18H40BrN and a molecular weight of 350.43 g/mol. Its IUPAC name is trihexylazanium bromide.

Molecular Properties

Compound Nametrihexylazanium bromide
PubChem CID54105866
Molecular FormulaC18H40BrN
Molecular Weight350.43 g/mol
Exact Mass349.23
IUPAC Nametrihexylazanium bromide
SMILESCCCCCC[NH+](CCCCCC)CCCCCC.[Br-]
InChIInChI=1S/C18H39N.BrH/c1-4-7-10-13-16-19(17-14-11-8-5-2)18-15-12-9-6-3;/h4-18H2,1-3H3;1H
InChIKeyOZHVLOFHCQYIJW-UHFFFAOYSA-N
XLogP1.62
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

tridodecylazanium iodide
CID 23216258
trioctylazanium hydroxide
CID 22253318
dibutyl(octadecyl)azanium
CID 18405855
tripentylazanium
CID 6993016
butyl-hexyl-pentylazanium chloride
CID 139955344
diethyl(tricosyl)azanium chloride
CID 141276977
methyl-octyl-pentylazanium bromide
CID 139956021
dimethyl(tridecyl)azanium bromide
CID 87747637
heptyl-hexyl-methylazanium bromide
CID 139955900
dimethyl(octacosyl)azanium bromide
CID 140977947
iodomethane;octadecane
CID 174964097
dibutyl(propyl)azanium;propane
CID 176561403

Frequently Asked Questions

What is the IUPAC name of trihexylazanium bromide?
The IUPAC name of trihexylazanium bromide (CID 54105866) is trihexylazanium bromide.
What is the SMILES notation for trihexylazanium bromide?
The canonical SMILES for trihexylazanium bromide is CCCCCC[NH+](CCCCCC)CCCCCC.[Br-].
What is the InChIKey of trihexylazanium bromide?
The InChIKey is OZHVLOFHCQYIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39N.BrH/c1-4-7-10-13-16-19(17-14-11-8-5-2)18-15-12-9-6-3;/h4-18H2,1-3H3;1H.
What are the key properties of trihexylazanium bromide?
trihexylazanium bromide has a molecular weight of 350.43 g/mol, XLogP of 1.62, 15 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for trihexylazanium bromide is sourced from PubChem (CID 54105866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).