methyl(trioctyl)azanium chloride

C25H54ClN — CID 21218

IUPACmethyl(trioctyl)azanium chloride
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;/p-1
InChIKeyXKBGEWXEAPTVCK-UHFFFAOYSA-M
MW404.17 g/mol
LogP5.52
Rot. Bonds21

About methyl(trioctyl)azanium chloride

methyl(trioctyl)azanium chloride (PubChem CID 21218) has the molecular formula C25H54ClN and a molecular weight of 404.17 g/mol. Its IUPAC name is methyl(trioctyl)azanium chloride.

Molecular Properties

Compound Namemethyl(trioctyl)azanium chloride
PubChem CID21218
Molecular FormulaC25H54ClN
Molecular Weight404.17 g/mol
Exact Mass403.39
IUPAC Namemethyl(trioctyl)azanium chloride
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;/p-1
InChIKeyXKBGEWXEAPTVCK-UHFFFAOYSA-M
XLogP5.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.17
LogP ≤ 55.52
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 chloride 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

Didecyldimethylammonium Chloride
CID 23558
Hexadecyltrimethylammonium Bromide
CID 5974
Decamethonium
CID 2968
Hexadecyltrimethylammonium chloride
CID 8154
Dodecyltrimethylammonium chloride
CID 8152
Stearyltrimethylammonium chloride
CID 8155
Dimethyloctadecylamine
CID 15365
Cetyltrimethylammonium
CID 2681
Dodecyltrimethylammonium bromide
CID 14249
Tetradecyltrimethylammonium bromide
CID 14250
Tetradecyltrimethylammonium chloride
CID 20708
Dioctyldimethylammonium chloride
CID 62581

Frequently Asked Questions

What is the IUPAC name of methyl(trioctyl)azanium chloride?
The IUPAC name of methyl(trioctyl)azanium chloride (CID 21218) is methyl(trioctyl)azanium chloride.
What is the SMILES notation for methyl(trioctyl)azanium chloride?
The canonical SMILES for methyl(trioctyl)azanium chloride is CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.[Cl-].
What is the InChIKey of methyl(trioctyl)azanium chloride?
The InChIKey is XKBGEWXEAPTVCK-UHFFFAOYSA-M. 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;/p-1.
What are the key properties of methyl(trioctyl)azanium chloride?
methyl(trioctyl)azanium chloride has a molecular weight of 404.17 g/mol, XLogP of 5.52, 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 is sourced from PubChem (CID 21218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).