decyl-tri(undecyl)azanium

C43H90N+ — CID 87810629

IUPACdecyl-tri(undecyl)azanium
SMILESCCCCCCCCCCC[N+](CCCCCCCCCC)(CCCCCCCCCCC)CCCCCCCCCCC
InChIInChI=1S/C43H90N/c1-5-9-13-17-21-25-29-33-37-41-44(40-36-32-28-24-20-16-12-8-4,42-38-34-30-26-22-18-14-10-6-2)43-39-35-31-27-23-19-15-11-7-3/h5-43H2,1-4H3/q+1
InChIKeyJERPMFYNCSZOFC-UHFFFAOYSA-N
MW621.20 g/mol
LogP15.54
Rot. Bonds39

About decyl-tri(undecyl)azanium

decyl-tri(undecyl)azanium (PubChem CID 87810629) has the molecular formula C43H90N+ and a molecular weight of 621.20 g/mol. Its IUPAC name is decyl-tri(undecyl)azanium.

Molecular Properties

Compound Namedecyl-tri(undecyl)azanium
PubChem CID87810629
Molecular FormulaC43H90N+
Molecular Weight621.20 g/mol
Exact Mass620.71
IUPAC Namedecyl-tri(undecyl)azanium
SMILESCCCCCCCCCCC[N+](CCCCCCCCCC)(CCCCCCCCCCC)CCCCCCCCCCC
InChIInChI=1S/C43H90N/c1-5-9-13-17-21-25-29-33-37-41-44(40-36-32-28-24-20-16-12-8-4,42-38-34-30-26-22-18-14-10-6-2)43-39-35-31-27-23-19-15-11-7-3/h5-43H2,1-4H3/q+1
InChIKeyJERPMFYNCSZOFC-UHFFFAOYSA-N
XLogP15.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds39
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.20
LogP ≤ 515.54
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
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 decyl-tri(undecyl)azanium?
The IUPAC name of decyl-tri(undecyl)azanium (CID 87810629) is decyl-tri(undecyl)azanium.
What is the SMILES notation for decyl-tri(undecyl)azanium?
The canonical SMILES for decyl-tri(undecyl)azanium is CCCCCCCCCCC[N+](CCCCCCCCCC)(CCCCCCCCCCC)CCCCCCCCCCC.
What is the InChIKey of decyl-tri(undecyl)azanium?
The InChIKey is JERPMFYNCSZOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H90N/c1-5-9-13-17-21-25-29-33-37-41-44(40-36-32-28-24-20-16-12-8-4,42-38-34-30-26-22-18-14-10-6-2)43-39-35-31-27-23-19-15-11-7-3/h5-43H2,1-4H3/q+1.
What are the key properties of decyl-tri(undecyl)azanium?
decyl-tri(undecyl)azanium has a molecular weight of 621.20 g/mol, XLogP of 15.54, 39 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for decyl-tri(undecyl)azanium is sourced from PubChem (CID 87810629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).