tetraoctylazanium;hydrobromide;hydrochloride

C32H70BrClN+ — CID 87961078

IUPACtetraoctylazanium;hydrobromide;hydrochloride
SMILESBr.CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC.Cl
InChIInChI=1S/C32H68N.BrH.ClH/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4;;/h5-32H2,1-4H3;2*1H/q+1;;
InChIKeyCLUXCXZFNRAGCK-UHFFFAOYSA-N
MW584.28 g/mol
LogP12.24
Rot. Bonds28

About tetraoctylazanium;hydrobromide;hydrochloride

tetraoctylazanium;hydrobromide;hydrochloride (PubChem CID 87961078) has the molecular formula C32H70BrClN+ and a molecular weight of 584.28 g/mol. Its IUPAC name is tetraoctylazanium;hydrobromide;hydrochloride.

Molecular Properties

Compound Nametetraoctylazanium;hydrobromide;hydrochloride
PubChem CID87961078
Molecular FormulaC32H70BrClN+
Molecular Weight584.28 g/mol
Exact Mass582.44
IUPAC Nametetraoctylazanium;hydrobromide;hydrochloride
SMILESBr.CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC.Cl
InChIInChI=1S/C32H68N.BrH.ClH/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4;;/h5-32H2,1-4H3;2*1H/q+1;;
InChIKeyCLUXCXZFNRAGCK-UHFFFAOYSA-N
XLogP12.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds28
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.28
LogP ≤ 512.24
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

tetraheptylazanium;hydrobromide;hydrochloride
CID 175577779
tetrakis-decylazanium;trihydrochloride
CID 173223553
hexyl(trioctadecyl)azanium
CID 87809933
octyl-tri(pentadecyl)azanium
CID 87809127
dodecyl(triheptyl)azanium
CID 12049151
tri(heptadecyl)-octylazanium
CID 87809516
pentyl-tri(tridecyl)azanium
CID 87897500
decyl-tri(undecyl)azanium
CID 87810629
octadecyl-tri(undecyl)azanium
CID 87811974
hexadecyl(trihexyl)azanium
CID 19021069
trihexyl(nonyl)azanium
CID 87777679
heptyl(tripentyl)azanium
CID 87447622

Frequently Asked Questions

What is the IUPAC name of tetraoctylazanium;hydrobromide;hydrochloride?
The IUPAC name of tetraoctylazanium;hydrobromide;hydrochloride (CID 87961078) is tetraoctylazanium;hydrobromide;hydrochloride.
What is the SMILES notation for tetraoctylazanium;hydrobromide;hydrochloride?
The canonical SMILES for tetraoctylazanium;hydrobromide;hydrochloride is Br.CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC.Cl.
What is the InChIKey of tetraoctylazanium;hydrobromide;hydrochloride?
The InChIKey is CLUXCXZFNRAGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H68N.BrH.ClH/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4;;/h5-32H2,1-4H3;2*1H/q+1;;.
What are the key properties of tetraoctylazanium;hydrobromide;hydrochloride?
tetraoctylazanium;hydrobromide;hydrochloride has a molecular weight of 584.28 g/mol, XLogP of 12.24, 28 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tetraoctylazanium;hydrobromide;hydrochloride is sourced from PubChem (CID 87961078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).