2-chloroethyl-methyl-octadecylazanium chloride

C21H45Cl2N — CID 86722748

IUPAC2-chloroethyl-methyl-octadecylazanium chloride
SMILESCCCCCCCCCCCCCCCCCC[NH+](C)CCCl.[Cl-]
InChIInChI=1S/C21H44ClN.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(2)21-19-22;/h3-21H2,1-2H3;1H
InChIKeyRTLINCYUVJGJQT-UHFFFAOYSA-N
MW382.50 g/mol
LogP3.01
Rot. Bonds19

About 2-chloroethyl-methyl-octadecylazanium chloride

2-chloroethyl-methyl-octadecylazanium chloride (PubChem CID 86722748) has the molecular formula C21H45Cl2N and a molecular weight of 382.50 g/mol. Its IUPAC name is 2-chloroethyl-methyl-octadecylazanium chloride.

Molecular Properties

Compound Name2-chloroethyl-methyl-octadecylazanium chloride
PubChem CID86722748
Molecular FormulaC21H45Cl2N
Molecular Weight382.50 g/mol
Exact Mass381.29
IUPAC Name2-chloroethyl-methyl-octadecylazanium chloride
SMILESCCCCCCCCCCCCCCCCCC[NH+](C)CCCl.[Cl-]
InChIInChI=1S/C21H44ClN.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(2)21-19-22;/h3-21H2,1-2H3;1H
InChIKeyRTLINCYUVJGJQT-UHFFFAOYSA-N
XLogP3.01
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds19
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 53.01
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'}

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Related Compounds

docosyl-methyl-tetradecylazanium chloride
CID 141288943
methyl-octyl-pentylazanium bromide
CID 139956021
heptyl-hexyl-methylazanium bromide
CID 139955900
methyl-di(undecyl)azanium iodide
CID 139956406
ethyl-hexacosyl-methylazanium chloride
CID 87596133
methyl(dioctadecyl)azanium chlorite
CID 87492098
1-chlorooctadecane;trimethylazanium;chloride
CID 160954148
dodecyl-ethyl-methylazanium bromide
CID 87851424
2-hydroxyethyl-methyl-tetradecylazanium bromide
CID 134159623
didecyl(methyl)azanium acetate
CID 122696251
sodium;1-chlorododecane;chloride
CID 175001889
2-(2-hydroxyethoxy)ethyl-methyl-octylazanium chloride
CID 158031583

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl-methyl-octadecylazanium chloride?
The IUPAC name of 2-chloroethyl-methyl-octadecylazanium chloride (CID 86722748) is 2-chloroethyl-methyl-octadecylazanium chloride.
What is the SMILES notation for 2-chloroethyl-methyl-octadecylazanium chloride?
The canonical SMILES for 2-chloroethyl-methyl-octadecylazanium chloride is CCCCCCCCCCCCCCCCCC[NH+](C)CCCl.[Cl-].
What is the InChIKey of 2-chloroethyl-methyl-octadecylazanium chloride?
The InChIKey is RTLINCYUVJGJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44ClN.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(2)21-19-22;/h3-21H2,1-2H3;1H.
What are the key properties of 2-chloroethyl-methyl-octadecylazanium chloride?
2-chloroethyl-methyl-octadecylazanium chloride has a molecular weight of 382.50 g/mol, XLogP of 3.01, 19 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl-methyl-octadecylazanium chloride is sourced from PubChem (CID 86722748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).