tri(heptadecyl)-octylazanium

C59H122N+ — CID 87809516

IUPACtri(heptadecyl)-octylazanium
SMILESCCCCCCCCCCCCCCCCC[N+](CCCCCCCC)(CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C59H122N/c1-5-9-13-17-21-24-27-30-33-36-39-42-45-49-53-57-60(56-52-48-20-16-12-8-4,58-54-50-46-43-40-37-34-31-28-25-22-18-14-10-6-2)59-55-51-47-44-41-38-35-32-29-26-23-19-15-11-7-3/h5-59H2,1-4H3/q+1
InChIKeyFUCFEYKUQDJIPG-UHFFFAOYSA-N
MW845.63 g/mol
LogP21.78
Rot. Bonds55

About tri(heptadecyl)-octylazanium

tri(heptadecyl)-octylazanium (PubChem CID 87809516) has the molecular formula C59H122N+ and a molecular weight of 845.63 g/mol. Its IUPAC name is tri(heptadecyl)-octylazanium.

Molecular Properties

Compound Nametri(heptadecyl)-octylazanium
PubChem CID87809516
Molecular FormulaC59H122N+
Molecular Weight845.63 g/mol
Exact Mass844.96
IUPAC Nametri(heptadecyl)-octylazanium
SMILESCCCCCCCCCCCCCCCCC[N+](CCCCCCCC)(CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C59H122N/c1-5-9-13-17-21-24-27-30-33-36-39-42-45-49-53-57-60(56-52-48-20-16-12-8-4,58-54-50-46-43-40-37-34-31-28-25-22-18-14-10-6-2)59-55-51-47-44-41-38-35-32-29-26-23-19-15-11-7-3/h5-59H2,1-4H3/q+1
InChIKeyFUCFEYKUQDJIPG-UHFFFAOYSA-N
XLogP21.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds55
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.63
LogP ≤ 521.78
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
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
trihexyl-[12-(trihexylazaniumyl)dodecyl]azanium
CID 11297032

Frequently Asked Questions

What is the IUPAC name of tri(heptadecyl)-octylazanium?
The IUPAC name of tri(heptadecyl)-octylazanium (CID 87809516) is tri(heptadecyl)-octylazanium.
What is the SMILES notation for tri(heptadecyl)-octylazanium?
The canonical SMILES for tri(heptadecyl)-octylazanium is CCCCCCCCCCCCCCCCC[N+](CCCCCCCC)(CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC.
What is the InChIKey of tri(heptadecyl)-octylazanium?
The InChIKey is FUCFEYKUQDJIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H122N/c1-5-9-13-17-21-24-27-30-33-36-39-42-45-49-53-57-60(56-52-48-20-16-12-8-4,58-54-50-46-43-40-37-34-31-28-25-22-18-14-10-6-2)59-55-51-47-44-41-38-35-32-29-26-23-19-15-11-7-3/h5-59H2,1-4H3/q+1.
What are the key properties of tri(heptadecyl)-octylazanium?
tri(heptadecyl)-octylazanium has a molecular weight of 845.63 g/mol, XLogP of 21.78, 55 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tri(heptadecyl)-octylazanium is sourced from PubChem (CID 87809516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).