octadecyl-tri(undecyl)azanium

C51H106N+ — CID 87811974

IUPACoctadecyl-tri(undecyl)azanium
SMILESCCCCCCCCCCCCCCCCCC[N+](CCCCCCCCCCC)(CCCCCCCCCCC)CCCCCCCCCCC
InChIInChI=1S/C51H106N/c1-5-9-13-17-21-25-26-27-28-29-30-31-35-39-43-47-51-52(48-44-40-36-32-22-18-14-10-6-2,49-45-41-37-33-23-19-15-11-7-3)50-46-42-38-34-24-20-16-12-8-4/h5-51H2,1-4H3/q+1
InChIKeyXVNCZYYCHRNSFE-UHFFFAOYSA-N
MW733.42 g/mol
LogP18.66
Rot. Bonds47

About octadecyl-tri(undecyl)azanium

octadecyl-tri(undecyl)azanium (PubChem CID 87811974) has the molecular formula C51H106N+ and a molecular weight of 733.42 g/mol. Its IUPAC name is octadecyl-tri(undecyl)azanium.

Molecular Properties

Compound Nameoctadecyl-tri(undecyl)azanium
PubChem CID87811974
Molecular FormulaC51H106N+
Molecular Weight733.42 g/mol
Exact Mass732.83
IUPAC Nameoctadecyl-tri(undecyl)azanium
SMILESCCCCCCCCCCCCCCCCCC[N+](CCCCCCCCCCC)(CCCCCCCCCCC)CCCCCCCCCCC
InChIInChI=1S/C51H106N/c1-5-9-13-17-21-25-26-27-28-29-30-31-35-39-43-47-51-52(48-44-40-36-32-22-18-14-10-6-2,49-45-41-37-33-23-19-15-11-7-3)50-46-42-38-34-24-20-16-12-8-4/h5-51H2,1-4H3/q+1
InChIKeyXVNCZYYCHRNSFE-UHFFFAOYSA-N
XLogP18.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds47
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.42
LogP ≤ 518.66
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
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 octadecyl-tri(undecyl)azanium?
The IUPAC name of octadecyl-tri(undecyl)azanium (CID 87811974) is octadecyl-tri(undecyl)azanium.
What is the SMILES notation for octadecyl-tri(undecyl)azanium?
The canonical SMILES for octadecyl-tri(undecyl)azanium is CCCCCCCCCCCCCCCCCC[N+](CCCCCCCCCCC)(CCCCCCCCCCC)CCCCCCCCCCC.
What is the InChIKey of octadecyl-tri(undecyl)azanium?
The InChIKey is XVNCZYYCHRNSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H106N/c1-5-9-13-17-21-25-26-27-28-29-30-31-35-39-43-47-51-52(48-44-40-36-32-22-18-14-10-6-2,49-45-41-37-33-23-19-15-11-7-3)50-46-42-38-34-24-20-16-12-8-4/h5-51H2,1-4H3/q+1.
What are the key properties of octadecyl-tri(undecyl)azanium?
octadecyl-tri(undecyl)azanium has a molecular weight of 733.42 g/mol, XLogP of 18.66, 47 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl-tri(undecyl)azanium is sourced from PubChem (CID 87811974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).