2-acetyloxyethyl(trimethyl)azanium;ethyl sulfate

C9H21NO6S — CID 135203453

IUPAC2-acetyloxyethyl(trimethyl)azanium;ethyl sulfate
SMILESCC(=O)OCC[N+](C)(C)C.CCOS(=O)(=O)[O-]
InChIInChI=1S/C7H16NO2.C2H6O4S/c1-7(9)10-6-5-8(2,3)4;1-2-6-7(3,4)5/h5-6H2,1-4H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
InChIKeyLDZXGSFSNNNWIZ-UHFFFAOYSA-M
MW271.33 g/mol
LogP-0.26
Rot. Bonds5

About 2-acetyloxyethyl(trimethyl)azanium;ethyl sulfate

2-acetyloxyethyl(trimethyl)azanium;ethyl sulfate (PubChem CID 135203453) has the molecular formula C9H21NO6S and a molecular weight of 271.33 g/mol. Its IUPAC name is 2-acetyloxyethyl(trimethyl)azanium;ethyl sulfate.

Molecular Properties

Compound Name2-acetyloxyethyl(trimethyl)azanium;ethyl sulfate
PubChem CID135203453
Molecular FormulaC9H21NO6S
Molecular Weight271.33 g/mol
Exact Mass271.11
IUPAC Name2-acetyloxyethyl(trimethyl)azanium;ethyl sulfate
SMILESCC(=O)OCC[N+](C)(C)C.CCOS(=O)(=O)[O-]
InChIInChI=1S/C7H16NO2.C2H6O4S/c1-7(9)10-6-5-8(2,3)4;1-2-6-7(3,4)5/h5-6H2,1-4H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
InChIKeyLDZXGSFSNNNWIZ-UHFFFAOYSA-M
XLogP-0.26
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.33
LogP ≤ 5-0.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

2-acetyloxyethyl(trimethyl)azanium;ethyl hydrogen sulfate
CID 174896043
2-acetyloxyethyl(trimethyl)azanium;hydrogen sulfate
CID 71365429
2-acetyloxyethyl(trimethyl)azanium;phosphane
CID 172811747
2-acetyloxyethyl(trimethyl)azanium bromide
CID 547020
calcium;2-acetyloxyethyl(trimethyl)azanium;hydride
CID 174840890
CID 158732412
CID 158732412
2-(2-acetyloxyethyl-ethyl-ethyliodanuidylazaniumyl)ethyl sulfate
CID 163394725
dodecyl sulfate;methyl sulfate;bis(tris(2-acetyloxyethyl)-methylazanium)
CID 173389939
CID 174726495
CID 174726495
2-acetyloxyethyl(trimethyl)azanium;2-(trimethylazaniumyl)ethyl phosphate
CID 87534294
ethyl sulfate;tetramethylphosphanium
CID 161050866
ethyl sulfate;thulium(3+)
CID 25022214

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxyethyl(trimethyl)azanium;ethyl sulfate?
The IUPAC name of 2-acetyloxyethyl(trimethyl)azanium;ethyl sulfate (CID 135203453) is 2-acetyloxyethyl(trimethyl)azanium;ethyl sulfate.
What is the SMILES notation for 2-acetyloxyethyl(trimethyl)azanium;ethyl sulfate?
The canonical SMILES for 2-acetyloxyethyl(trimethyl)azanium;ethyl sulfate is CC(=O)OCC[N+](C)(C)C.CCOS(=O)(=O)[O-].
What is the InChIKey of 2-acetyloxyethyl(trimethyl)azanium;ethyl sulfate?
The InChIKey is LDZXGSFSNNNWIZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H16NO2.C2H6O4S/c1-7(9)10-6-5-8(2,3)4;1-2-6-7(3,4)5/h5-6H2,1-4H3;2H2,1H3,(H,3,4,5)/q+1;/p-1.
What are the key properties of 2-acetyloxyethyl(trimethyl)azanium;ethyl sulfate?
2-acetyloxyethyl(trimethyl)azanium;ethyl sulfate has a molecular weight of 271.33 g/mol, XLogP of -0.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxyethyl(trimethyl)azanium;ethyl sulfate is sourced from PubChem (CID 135203453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).