methyl(trioctyl)azanium;chloride;hydrochloride

C25H55Cl2N — CID 172818491

IUPACmethyl(trioctyl)azanium;chloride;hydrochloride
SMILESCCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.Cl.[Cl-]
InChIInChI=1S/C25H54N.2ClH/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;;/h5-25H2,1-4H3;2*1H/q+1;;/p-1
InChIKeyZLIBLYQDEFQGNL-UHFFFAOYSA-M
MW440.63 g/mol
LogP5.94
Rot. Bonds21

About methyl(trioctyl)azanium;chloride;hydrochloride

methyl(trioctyl)azanium;chloride;hydrochloride (PubChem CID 172818491) has the molecular formula C25H55Cl2N and a molecular weight of 440.63 g/mol. Its IUPAC name is methyl(trioctyl)azanium;chloride;hydrochloride.

Molecular Properties

Compound Namemethyl(trioctyl)azanium;chloride;hydrochloride
PubChem CID172818491
Molecular FormulaC25H55Cl2N
Molecular Weight440.63 g/mol
Exact Mass439.37
IUPAC Namemethyl(trioctyl)azanium;chloride;hydrochloride
SMILESCCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.Cl.[Cl-]
InChIInChI=1S/C25H54N.2ClH/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;;/h5-25H2,1-4H3;2*1H/q+1;;/p-1
InChIKeyZLIBLYQDEFQGNL-UHFFFAOYSA-M
XLogP5.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.63
LogP ≤ 55.94
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

methyl(trioctyl)azanium;hydrochloride
CID 174428259
heptadecyl-dihexadecyl-methylazanium
CID 174998798
dihexyl-methyl-pentylazanium
CID 23534989
decyl-heptyl-hexyl-methylazanium
CID 87904248
methyl-[2-[methyl(dioctyl)azaniumyl]ethyl]-dioctylazanium
CID 19839253
methyl-tri(nonyl)azanium iodide
CID 88652767
triheptyl(methyl)azanium hydroxide
CID 87534234
trihexyl(methyl)azanium iodide
CID 87252050
butyl-dodecyl-methyl-octylazanium
CID 71382086
azane;methyl-tri(tetradecyl)azanium
CID 172739350
methyl-tri(undecyl)azanium bromide
CID 15066122
azane;tridodecyl(methyl)azanium;hydrobromide
CID 175325392

Frequently Asked Questions

What is the IUPAC name of methyl(trioctyl)azanium;chloride;hydrochloride?
The IUPAC name of methyl(trioctyl)azanium;chloride;hydrochloride (CID 172818491) is methyl(trioctyl)azanium;chloride;hydrochloride.
What is the SMILES notation for methyl(trioctyl)azanium;chloride;hydrochloride?
The canonical SMILES for methyl(trioctyl)azanium;chloride;hydrochloride is CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.Cl.[Cl-].
What is the InChIKey of methyl(trioctyl)azanium;chloride;hydrochloride?
The InChIKey is ZLIBLYQDEFQGNL-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H54N.2ClH/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;;/h5-25H2,1-4H3;2*1H/q+1;;/p-1.
What are the key properties of methyl(trioctyl)azanium;chloride;hydrochloride?
methyl(trioctyl)azanium;chloride;hydrochloride has a molecular weight of 440.63 g/mol, XLogP of 5.94, 21 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for methyl(trioctyl)azanium;chloride;hydrochloride is sourced from PubChem (CID 172818491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).