2-hexadecanoyloxyethyl(trimethyl)azanium;methyl sulfate

C22H47NO6S — CID 11270956

IUPAC2-hexadecanoyloxyethyl(trimethyl)azanium;methyl sulfate
SMILESCCCCCCCCCCCCCCCC(=O)OCC[N+](C)(C)C.COS(=O)(=O)[O-]
InChIInChI=1S/C21H44NO2.CH4O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)24-20-19-22(2,3)4;1-5-6(2,3)4/h5-20H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyIASKQIFZUDEQJJ-UHFFFAOYSA-M
MW453.69 g/mol
LogP4.81
Rot. Bonds18

About 2-hexadecanoyloxyethyl(trimethyl)azanium;methyl sulfate

2-hexadecanoyloxyethyl(trimethyl)azanium;methyl sulfate (PubChem CID 11270956) has the molecular formula C22H47NO6S and a molecular weight of 453.69 g/mol. Its IUPAC name is 2-hexadecanoyloxyethyl(trimethyl)azanium;methyl sulfate.

Molecular Properties

Compound Name2-hexadecanoyloxyethyl(trimethyl)azanium;methyl sulfate
PubChem CID11270956
Molecular FormulaC22H47NO6S
Molecular Weight453.69 g/mol
Exact Mass453.31
IUPAC Name2-hexadecanoyloxyethyl(trimethyl)azanium;methyl sulfate
SMILESCCCCCCCCCCCCCCCC(=O)OCC[N+](C)(C)C.COS(=O)(=O)[O-]
InChIInChI=1S/C21H44NO2.CH4O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)24-20-19-22(2,3)4;1-5-6(2,3)4/h5-20H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyIASKQIFZUDEQJJ-UHFFFAOYSA-M
XLogP4.81
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.69
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

Distearoylethyl dimonium chloride
CID 105818
Dipalmitoylethyl dimonium chloride
CID 3024757
Diethylaminoethyl stearate
CID 18512
2-Lauroyloxyethyltrimethylammonium chloride
CID 91343
Myristoyl Ethyltrimonium Methosulfate
CID 11224050
Stearoyl Ethyltrimonium Methosulfate
CID 11329142
Lauroyl Ethyltrimonium Methosulfate
CID 91936845
Distearoylethyl hydroxyethylmonium methosulfate
CID 21124016
Octadecanoic acid, 2-(bis(2-hydroxyethyl)amino)ethyl ester
CID 87054
Decanedioic acid bis-(2-dimethylamino-ethyl) ester
CID 16682345
Suberyldicholine dichloride
CID 20055577
Dimethylaminoethyl stearate
CID 3016118

Frequently Asked Questions

What is the IUPAC name of 2-hexadecanoyloxyethyl(trimethyl)azanium;methyl sulfate?
The IUPAC name of 2-hexadecanoyloxyethyl(trimethyl)azanium;methyl sulfate (CID 11270956) is 2-hexadecanoyloxyethyl(trimethyl)azanium;methyl sulfate.
What is the SMILES notation for 2-hexadecanoyloxyethyl(trimethyl)azanium;methyl sulfate?
The canonical SMILES for 2-hexadecanoyloxyethyl(trimethyl)azanium;methyl sulfate is CCCCCCCCCCCCCCCC(=O)OCC[N+](C)(C)C.COS(=O)(=O)[O-].
What is the InChIKey of 2-hexadecanoyloxyethyl(trimethyl)azanium;methyl sulfate?
The InChIKey is IASKQIFZUDEQJJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H44NO2.CH4O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)24-20-19-22(2,3)4;1-5-6(2,3)4/h5-20H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 2-hexadecanoyloxyethyl(trimethyl)azanium;methyl sulfate?
2-hexadecanoyloxyethyl(trimethyl)azanium;methyl sulfate has a molecular weight of 453.69 g/mol, XLogP of 4.81, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexadecanoyloxyethyl(trimethyl)azanium;methyl sulfate is sourced from PubChem (CID 11270956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).