methyl(trioctyl)azanium;hydrochloride

C25H55ClN+ — CID 174428259

IUPACmethyl(trioctyl)azanium;hydrochloride
SMILESCCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.Cl
InChIInChI=1S/C25H54N.ClH/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;1H/q+1;
InChIKeyXKBGEWXEAPTVCK-UHFFFAOYSA-N
MW405.18 g/mol
LogP8.94
Rot. Bonds21

About methyl(trioctyl)azanium;hydrochloride

methyl(trioctyl)azanium;hydrochloride (PubChem CID 174428259) has the molecular formula C25H55ClN+ and a molecular weight of 405.18 g/mol. Its IUPAC name is methyl(trioctyl)azanium;hydrochloride.

Molecular Properties

Compound Namemethyl(trioctyl)azanium;hydrochloride
PubChem CID174428259
Molecular FormulaC25H55ClN+
Molecular Weight405.18 g/mol
Exact Mass404.40
IUPAC Namemethyl(trioctyl)azanium;hydrochloride
SMILESCCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.Cl
InChIInChI=1S/C25H54N.ClH/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;1H/q+1;
InChIKeyXKBGEWXEAPTVCK-UHFFFAOYSA-N
XLogP8.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.18
LogP ≤ 58.94
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'}

Analyze methyl(trioctyl)azanium;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl(trioctyl)azanium;chloride;hydrochloride
CID 172818491
heptadecyl-dihexadecyl-methylazanium
CID 174998798
dihexyl-methyl-pentylazanium
CID 23534989
decyl-heptyl-hexyl-methylazanium
CID 87904248
butyl-dodecyl-methyl-octylazanium
CID 71382086
methyl-tri(nonyl)azanium iodide
CID 88652767
methyl-[2-[methyl(dioctyl)azaniumyl]ethyl]-dioctylazanium
CID 19839253
triheptyl(methyl)azanium hydroxide
CID 87534234
trihexyl(methyl)azanium iodide
CID 87252050
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;hydrochloride?
The IUPAC name of methyl(trioctyl)azanium;hydrochloride (CID 174428259) is methyl(trioctyl)azanium;hydrochloride.
What is the SMILES notation for methyl(trioctyl)azanium;hydrochloride?
The canonical SMILES for methyl(trioctyl)azanium;hydrochloride is CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.Cl.
What is the InChIKey of methyl(trioctyl)azanium;hydrochloride?
The InChIKey is XKBGEWXEAPTVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H54N.ClH/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;1H/q+1;.
What are the key properties of methyl(trioctyl)azanium;hydrochloride?
methyl(trioctyl)azanium;hydrochloride has a molecular weight of 405.18 g/mol, XLogP of 8.94, 21 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for methyl(trioctyl)azanium;hydrochloride is sourced from PubChem (CID 174428259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).