hexyl(trioctadecyl)azanium

C60H124N+ — CID 87809933

IUPAChexyl(trioctadecyl)azanium
SMILESCCCCCCCCCCCCCCCCCC[N+](CCCCCC)(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C60H124N/c1-5-9-13-17-20-23-26-29-32-35-38-41-44-47-50-54-58-61(57-53-16-12-8-4,59-55-51-48-45-42-39-36-33-30-27-24-21-18-14-10-6-2)60-56-52-49-46-43-40-37-34-31-28-25-22-19-15-11-7-3/h5-60H2,1-4H3/q+1
InChIKeyVYFQBADICHIYHQ-UHFFFAOYSA-N
MW859.66 g/mol
LogP22.17
Rot. Bonds56

About hexyl(trioctadecyl)azanium

hexyl(trioctadecyl)azanium (PubChem CID 87809933) has the molecular formula C60H124N+ and a molecular weight of 859.66 g/mol. Its IUPAC name is hexyl(trioctadecyl)azanium.

Molecular Properties

Compound Namehexyl(trioctadecyl)azanium
PubChem CID87809933
Molecular FormulaC60H124N+
Molecular Weight859.66 g/mol
Exact Mass858.97
IUPAC Namehexyl(trioctadecyl)azanium
SMILESCCCCCCCCCCCCCCCCCC[N+](CCCCCC)(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C60H124N/c1-5-9-13-17-20-23-26-29-32-35-38-41-44-47-50-54-58-61(57-53-16-12-8-4,59-55-51-48-45-42-39-36-33-30-27-24-21-18-14-10-6-2)60-56-52-49-46-43-40-37-34-31-28-25-22-19-15-11-7-3/h5-60H2,1-4H3/q+1
InChIKeyVYFQBADICHIYHQ-UHFFFAOYSA-N
XLogP22.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds56
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.66
LogP ≤ 522.17
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

octyl-tri(pentadecyl)azanium
CID 87809127
trihexyl(nonyl)azanium
CID 87777679
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
heptyl-tri(undecyl)azanium
CID 87808112
tridodecyl(pentadecyl)azanium
CID 87808406
tetradecyl-tri(tridecyl)azanium
CID 87805804
heptyl(tripentyl)azanium
CID 87447622

Frequently Asked Questions

What is the IUPAC name of hexyl(trioctadecyl)azanium?
The IUPAC name of hexyl(trioctadecyl)azanium (CID 87809933) is hexyl(trioctadecyl)azanium.
What is the SMILES notation for hexyl(trioctadecyl)azanium?
The canonical SMILES for hexyl(trioctadecyl)azanium is CCCCCCCCCCCCCCCCCC[N+](CCCCCC)(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of hexyl(trioctadecyl)azanium?
The InChIKey is VYFQBADICHIYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H124N/c1-5-9-13-17-20-23-26-29-32-35-38-41-44-47-50-54-58-61(57-53-16-12-8-4,59-55-51-48-45-42-39-36-33-30-27-24-21-18-14-10-6-2)60-56-52-49-46-43-40-37-34-31-28-25-22-19-15-11-7-3/h5-60H2,1-4H3/q+1.
What are the key properties of hexyl(trioctadecyl)azanium?
hexyl(trioctadecyl)azanium has a molecular weight of 859.66 g/mol, XLogP of 22.17, 56 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl(trioctadecyl)azanium is sourced from PubChem (CID 87809933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).