tetra(undecyl)azanium chloride

C44H92ClN — CID 86229497

IUPACtetra(undecyl)azanium chloride
SMILESCCCCCCCCCCC[N+](CCCCCCCCCCC)(CCCCCCCCCCC)CCCCCCCCCCC.[Cl-]
InChIInChI=1S/C44H92N.ClH/c1-5-9-13-17-21-25-29-33-37-41-45(42-38-34-30-26-22-18-14-10-6-2,43-39-35-31-27-23-19-15-11-7-3)44-40-36-32-28-24-20-16-12-8-4;/h5-44H2,1-4H3;1H/q+1;/p-1
InChIKeyFWGYLFCATPCJGV-UHFFFAOYSA-M
MW670.68 g/mol
LogP12.93
Rot. Bonds40

About tetra(undecyl)azanium chloride

tetra(undecyl)azanium chloride (PubChem CID 86229497) has the molecular formula C44H92ClN and a molecular weight of 670.68 g/mol. Its IUPAC name is tetra(undecyl)azanium chloride.

Molecular Properties

Compound Nametetra(undecyl)azanium chloride
PubChem CID86229497
Molecular FormulaC44H92ClN
Molecular Weight670.68 g/mol
Exact Mass669.69
IUPAC Nametetra(undecyl)azanium chloride
SMILESCCCCCCCCCCC[N+](CCCCCCCCCCC)(CCCCCCCCCCC)CCCCCCCCCCC.[Cl-]
InChIInChI=1S/C44H92N.ClH/c1-5-9-13-17-21-25-29-33-37-41-45(42-38-34-30-26-22-18-14-10-6-2,43-39-35-31-27-23-19-15-11-7-3)44-40-36-32-28-24-20-16-12-8-4;/h5-44H2,1-4H3;1H/q+1;/p-1
InChIKeyFWGYLFCATPCJGV-UHFFFAOYSA-M
XLogP12.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds40
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.68
LogP ≤ 512.93
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

diheptyl(dioctyl)azanium chloride
CID 87777237
trihexyl-[12-(trihexylazaniumyl)dodecyl]azanium dichloride
CID 11505983
tetradodecylazanium chloride
CID 14029864
bis(tetrahexylazanium);chloride;hydroxide
CID 177250603
dibutyl(dihexadecyl)azanium chloride
CID 87778770
silicon(4+);tetrahexadecylazanium;tetrachloride
CID 21141680
trihexyl-[12-(trihexylazaniumyl)dodecyl]azanium
CID 11297032
tetradecyl-tri(undecyl)azanium
CID 87808796
hexadecyl(trihexyl)azanium
CID 19021069
decyl-tri(undecyl)azanium
CID 87810629
trihexyl(nonyl)azanium
CID 87777679
tri(heptadecyl)-octylazanium
CID 87809516

Frequently Asked Questions

What is the IUPAC name of tetra(undecyl)azanium chloride?
The IUPAC name of tetra(undecyl)azanium chloride (CID 86229497) is tetra(undecyl)azanium chloride.
What is the SMILES notation for tetra(undecyl)azanium chloride?
The canonical SMILES for tetra(undecyl)azanium chloride is CCCCCCCCCCC[N+](CCCCCCCCCCC)(CCCCCCCCCCC)CCCCCCCCCCC.[Cl-].
What is the InChIKey of tetra(undecyl)azanium chloride?
The InChIKey is FWGYLFCATPCJGV-UHFFFAOYSA-M. The full InChI is InChI=1S/C44H92N.ClH/c1-5-9-13-17-21-25-29-33-37-41-45(42-38-34-30-26-22-18-14-10-6-2,43-39-35-31-27-23-19-15-11-7-3)44-40-36-32-28-24-20-16-12-8-4;/h5-44H2,1-4H3;1H/q+1;/p-1.
What are the key properties of tetra(undecyl)azanium chloride?
tetra(undecyl)azanium chloride has a molecular weight of 670.68 g/mol, XLogP of 12.93, 40 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tetra(undecyl)azanium chloride is sourced from PubChem (CID 86229497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).