tetradecyl-tri(tridecyl)azanium

C53H110N+ — CID 87805804

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

About tetradecyl-tri(tridecyl)azanium

tetradecyl-tri(tridecyl)azanium (PubChem CID 87805804) has the molecular formula C53H110N+ and a molecular weight of 761.47 g/mol. Its IUPAC name is tetradecyl-tri(tridecyl)azanium.

Molecular Properties

Compound Nametetradecyl-tri(tridecyl)azanium
PubChem CID87805804
Molecular FormulaC53H110N+
Molecular Weight761.47 g/mol
Exact Mass760.86
IUPAC Nametetradecyl-tri(tridecyl)azanium
SMILESCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCC)(CCCCCCCCCCCCC)CCCCCCCCCCCCC
InChIInChI=1S/C53H110N/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-54(50-46-42-38-34-30-26-22-18-14-10-6-2,51-47-43-39-35-31-27-23-19-15-11-7-3)52-48-44-40-36-32-28-24-20-16-12-8-4/h5-53H2,1-4H3/q+1
InChIKeyCIQHVMKHHUJJPH-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

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
heptyl(tripentyl)azanium
CID 87447622
trihexyl-[12-(trihexylazaniumyl)dodecyl]azanium
CID 11297032

Frequently Asked Questions

What is the IUPAC name of tetradecyl-tri(tridecyl)azanium?
The IUPAC name of tetradecyl-tri(tridecyl)azanium (CID 87805804) is tetradecyl-tri(tridecyl)azanium.
What is the SMILES notation for tetradecyl-tri(tridecyl)azanium?
The canonical SMILES for tetradecyl-tri(tridecyl)azanium is CCCCCCCCCCCCCC[N+](CCCCCCCCCCCCC)(CCCCCCCCCCCCC)CCCCCCCCCCCCC.
What is the InChIKey of tetradecyl-tri(tridecyl)azanium?
The InChIKey is CIQHVMKHHUJJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H110N/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-54(50-46-42-38-34-30-26-22-18-14-10-6-2,51-47-43-39-35-31-27-23-19-15-11-7-3)52-48-44-40-36-32-28-24-20-16-12-8-4/h5-53H2,1-4H3/q+1.
What are the key properties of tetradecyl-tri(tridecyl)azanium?
tetradecyl-tri(tridecyl)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 tetradecyl-tri(tridecyl)azanium is sourced from PubChem (CID 87805804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).