octyl-tri(pentadecyl)azanium

C53H110N+ — CID 87809127

IUPACoctyl-tri(pentadecyl)azanium
SMILESCCCCCCCCCCCCCCC[N+](CCCCCCCC)(CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC
InChIInChI=1S/C53H110N/c1-5-9-13-17-21-24-27-30-33-36-39-43-47-51-54(50-46-42-20-16-12-8-4,52-48-44-40-37-34-31-28-25-22-18-14-10-6-2)53-49-45-41-38-35-32-29-26-23-19-15-11-7-3/h5-53H2,1-4H3/q+1
InChIKeyCAUIOUIWOXSJLW-UHFFFAOYSA-N
MW761.47 g/mol
LogP19.44
Rot. Bonds49

About octyl-tri(pentadecyl)azanium

octyl-tri(pentadecyl)azanium (PubChem CID 87809127) has the molecular formula C53H110N+ and a molecular weight of 761.47 g/mol. Its IUPAC name is octyl-tri(pentadecyl)azanium.

Molecular Properties

Compound Nameoctyl-tri(pentadecyl)azanium
PubChem CID87809127
Molecular FormulaC53H110N+
Molecular Weight761.47 g/mol
Exact Mass760.86
IUPAC Nameoctyl-tri(pentadecyl)azanium
SMILESCCCCCCCCCCCCCCC[N+](CCCCCCCC)(CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC
InChIInChI=1S/C53H110N/c1-5-9-13-17-21-24-27-30-33-36-39-43-47-51-54(50-46-42-20-16-12-8-4,52-48-44-40-37-34-31-28-25-22-18-14-10-6-2)53-49-45-41-38-35-32-29-26-23-19-15-11-7-3/h5-53H2,1-4H3/q+1
InChIKeyCAUIOUIWOXSJLW-UHFFFAOYSA-N
XLogP19.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds49
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.47
LogP ≤ 519.44
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

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
trihexyl-[12-(trihexylazaniumyl)dodecyl]azanium
CID 11297032

Frequently Asked Questions

What is the IUPAC name of octyl-tri(pentadecyl)azanium?
The IUPAC name of octyl-tri(pentadecyl)azanium (CID 87809127) is octyl-tri(pentadecyl)azanium.
What is the SMILES notation for octyl-tri(pentadecyl)azanium?
The canonical SMILES for octyl-tri(pentadecyl)azanium is CCCCCCCCCCCCCCC[N+](CCCCCCCC)(CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC.
What is the InChIKey of octyl-tri(pentadecyl)azanium?
The InChIKey is CAUIOUIWOXSJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H110N/c1-5-9-13-17-21-24-27-30-33-36-39-43-47-51-54(50-46-42-20-16-12-8-4,52-48-44-40-37-34-31-28-25-22-18-14-10-6-2)53-49-45-41-38-35-32-29-26-23-19-15-11-7-3/h5-53H2,1-4H3/q+1.
What are the key properties of octyl-tri(pentadecyl)azanium?
octyl-tri(pentadecyl)azanium has a molecular weight of 761.47 g/mol, XLogP of 19.44, 49 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for octyl-tri(pentadecyl)azanium is sourced from PubChem (CID 87809127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).