2-dodecanoyloxyethyl(trimethyl)azanium;methyl sulfate

C18H39NO6S — CID 91936845

IUPAC2-dodecanoyloxyethyl(trimethyl)azanium;methyl sulfate
SMILESCCCCCCCCCCCC(=O)OCC[N+](C)(C)C.COS(=O)(=O)[O-]
InChIInChI=1S/C17H36NO2.CH4O4S/c1-5-6-7-8-9-10-11-12-13-14-17(19)20-16-15-18(2,3)4;1-5-6(2,3)4/h5-16H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyZNUBMWLLSFEPEX-UHFFFAOYSA-M
MW397.58 g/mol
LogP3.25
Rot. Bonds14

About 2-dodecanoyloxyethyl(trimethyl)azanium;methyl sulfate

2-dodecanoyloxyethyl(trimethyl)azanium;methyl sulfate (PubChem CID 91936845) has the molecular formula C18H39NO6S and a molecular weight of 397.58 g/mol. Its IUPAC name is 2-dodecanoyloxyethyl(trimethyl)azanium;methyl sulfate.

Molecular Properties

Compound Name2-dodecanoyloxyethyl(trimethyl)azanium;methyl sulfate
PubChem CID91936845
Molecular FormulaC18H39NO6S
Molecular Weight397.58 g/mol
Exact Mass397.25
IUPAC Name2-dodecanoyloxyethyl(trimethyl)azanium;methyl sulfate
SMILESCCCCCCCCCCCC(=O)OCC[N+](C)(C)C.COS(=O)(=O)[O-]
InChIInChI=1S/C17H36NO2.CH4O4S/c1-5-6-7-8-9-10-11-12-13-14-17(19)20-16-15-18(2,3)4;1-5-6(2,3)4/h5-16H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyZNUBMWLLSFEPEX-UHFFFAOYSA-M
XLogP3.25
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.58
LogP ≤ 53.25
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
Palmitoyl Ethyltrimonium Methosulfate
CID 11270956
Stearoyl Ethyltrimonium Methosulfate
CID 11329142
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-dodecanoyloxyethyl(trimethyl)azanium;methyl sulfate?
The IUPAC name of 2-dodecanoyloxyethyl(trimethyl)azanium;methyl sulfate (CID 91936845) is 2-dodecanoyloxyethyl(trimethyl)azanium;methyl sulfate.
What is the SMILES notation for 2-dodecanoyloxyethyl(trimethyl)azanium;methyl sulfate?
The canonical SMILES for 2-dodecanoyloxyethyl(trimethyl)azanium;methyl sulfate is CCCCCCCCCCCC(=O)OCC[N+](C)(C)C.COS(=O)(=O)[O-].
What is the InChIKey of 2-dodecanoyloxyethyl(trimethyl)azanium;methyl sulfate?
The InChIKey is ZNUBMWLLSFEPEX-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H36NO2.CH4O4S/c1-5-6-7-8-9-10-11-12-13-14-17(19)20-16-15-18(2,3)4;1-5-6(2,3)4/h5-16H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 2-dodecanoyloxyethyl(trimethyl)azanium;methyl sulfate?
2-dodecanoyloxyethyl(trimethyl)azanium;methyl sulfate has a molecular weight of 397.58 g/mol, XLogP of 3.25, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecanoyloxyethyl(trimethyl)azanium;methyl sulfate is sourced from PubChem (CID 91936845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).