1-chlorooctadecane;trimethylazanium;chloride

C21H47Cl2N — CID 160954148

IUPAC1-chlorooctadecane;trimethylazanium;chloride
SMILESCCCCCCCCCCCCCCCCCCCl.C[NH+](C)C.[Cl-]
InChIInChI=1S/C18H37Cl.C3H9N.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-4(2)3;/h2-18H2,1H3;1-3H3;1H
InChIKeySWDSDCLGOWHLGA-UHFFFAOYSA-N
MW384.52 g/mol
LogP3.25
Rot. Bonds16

About 1-chlorooctadecane;trimethylazanium;chloride

1-chlorooctadecane;trimethylazanium;chloride (PubChem CID 160954148) has the molecular formula C21H47Cl2N and a molecular weight of 384.52 g/mol. Its IUPAC name is 1-chlorooctadecane;trimethylazanium;chloride.

Molecular Properties

Compound Name1-chlorooctadecane;trimethylazanium;chloride
PubChem CID160954148
Molecular FormulaC21H47Cl2N
Molecular Weight384.52 g/mol
Exact Mass383.31
IUPAC Name1-chlorooctadecane;trimethylazanium;chloride
SMILESCCCCCCCCCCCCCCCCCCCl.C[NH+](C)C.[Cl-]
InChIInChI=1S/C18H37Cl.C3H9N.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-4(2)3;/h2-18H2,1H3;1-3H3;1H
InChIKeySWDSDCLGOWHLGA-UHFFFAOYSA-N
XLogP3.25
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-chlorooctadecane;trimethylazanium;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

sodium;1-chlorododecane;chloride
CID 175001889
1-chlorononane
CID 17185
1-chloropentadecane
CID 20996
1-chloropentane;tetracosane
CID 174427484
1-chloropentane;octacosane
CID 174937871
1-chloropentane;pentadecane
CID 174295582
CID 87162953
CID 87162953
azane;1-chlorohexadecane;hydrate
CID 174801150
1-chloroicosane;phosphane;dihydrochloride
CID 173449794
sodium;carbanide;1-chlorododecane
CID 175514406
1-chloropentane;ethane
CID 175284520
1-chlorobutane
CID 8005

Frequently Asked Questions

What is the IUPAC name of 1-chlorooctadecane;trimethylazanium;chloride?
The IUPAC name of 1-chlorooctadecane;trimethylazanium;chloride (CID 160954148) is 1-chlorooctadecane;trimethylazanium;chloride.
What is the SMILES notation for 1-chlorooctadecane;trimethylazanium;chloride?
The canonical SMILES for 1-chlorooctadecane;trimethylazanium;chloride is CCCCCCCCCCCCCCCCCCCl.C[NH+](C)C.[Cl-].
What is the InChIKey of 1-chlorooctadecane;trimethylazanium;chloride?
The InChIKey is SWDSDCLGOWHLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37Cl.C3H9N.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-4(2)3;/h2-18H2,1H3;1-3H3;1H.
What are the key properties of 1-chlorooctadecane;trimethylazanium;chloride?
1-chlorooctadecane;trimethylazanium;chloride has a molecular weight of 384.52 g/mol, XLogP of 3.25, 16 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chlorooctadecane;trimethylazanium;chloride is sourced from PubChem (CID 160954148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).