hexadecyl-methyl-propan-2-ylazanium chloride

C20H44ClN — CID 134500872

IUPAChexadecyl-methyl-propan-2-ylazanium chloride
SMILESCCCCCCCCCCCCCCCC[NH+](C)C(C)C.[Cl-]
InChIInChI=1S/C20H43N.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(4)20(2)3;/h20H,5-19H2,1-4H3;1H
InChIKeyFMWLOPJGCSZXAL-UHFFFAOYSA-N
MW334.03 g/mol
LogP2.39
Rot. Bonds16

About hexadecyl-methyl-propan-2-ylazanium chloride

hexadecyl-methyl-propan-2-ylazanium chloride (PubChem CID 134500872) has the molecular formula C20H44ClN and a molecular weight of 334.03 g/mol. Its IUPAC name is hexadecyl-methyl-propan-2-ylazanium chloride.

Molecular Properties

Compound Namehexadecyl-methyl-propan-2-ylazanium chloride
PubChem CID134500872
Molecular FormulaC20H44ClN
Molecular Weight334.03 g/mol
Exact Mass333.32
IUPAC Namehexadecyl-methyl-propan-2-ylazanium chloride
SMILESCCCCCCCCCCCCCCCC[NH+](C)C(C)C.[Cl-]
InChIInChI=1S/C20H43N.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(4)20(2)3;/h20H,5-19H2,1-4H3;1H
InChIKeyFMWLOPJGCSZXAL-UHFFFAOYSA-N
XLogP2.39
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.03
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze hexadecyl-methyl-propan-2-ylazanium 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

methyl-octyl-propan-2-ylazanium chloride
CID 134501319
methyl-pentadecyl-propan-2-ylazanium;octadecanoate
CID 134501326
ethyl-pentadecyl-propan-2-ylazanium chloride
CID 134501182
ethyl-icosyl-propan-2-ylazanium chloride
CID 134501267
docosyl-methyl-tetradecylazanium chloride
CID 141288943
ethyl-hexacosyl-methylazanium chloride
CID 87596133
dodecyl(dimethyl)azanium fluoride
CID 160570915
dimethyl(tridecyl)azanium bromide
CID 87747637
methyl-octyl-pentylazanium bromide
CID 139956021
butyl-hexyl-pentylazanium chloride
CID 139955344
undecane chloride
CID 19736895
heptyl-hexyl-methylazanium bromide
CID 139955900

Frequently Asked Questions

What is the IUPAC name of hexadecyl-methyl-propan-2-ylazanium chloride?
The IUPAC name of hexadecyl-methyl-propan-2-ylazanium chloride (CID 134500872) is hexadecyl-methyl-propan-2-ylazanium chloride.
What is the SMILES notation for hexadecyl-methyl-propan-2-ylazanium chloride?
The canonical SMILES for hexadecyl-methyl-propan-2-ylazanium chloride is CCCCCCCCCCCCCCCC[NH+](C)C(C)C.[Cl-].
What is the InChIKey of hexadecyl-methyl-propan-2-ylazanium chloride?
The InChIKey is FMWLOPJGCSZXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H43N.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(4)20(2)3;/h20H,5-19H2,1-4H3;1H.
What are the key properties of hexadecyl-methyl-propan-2-ylazanium chloride?
hexadecyl-methyl-propan-2-ylazanium chloride has a molecular weight of 334.03 g/mol, XLogP of 2.39, 16 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl-methyl-propan-2-ylazanium chloride is sourced from PubChem (CID 134500872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).