2-acetyloxyethyl(trimethyl)azanium;hydrogen sulfate

C7H17NO6S — CID 71365429

IUPAC2-acetyloxyethyl(trimethyl)azanium;hydrogen sulfate
SMILESCC(=O)OCC[N+](C)(C)C.O=S(=O)([O-])O
InChIInChI=1S/C7H16NO2.H2O4S/c1-7(9)10-6-5-8(2,3)4;1-5(2,3)4/h5-6H2,1-4H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyFFHOJIBQAGPWDO-UHFFFAOYSA-M
MW243.28 g/mol
LogP-0.74
Rot. Bonds3

About 2-acetyloxyethyl(trimethyl)azanium;hydrogen sulfate

2-acetyloxyethyl(trimethyl)azanium;hydrogen sulfate (PubChem CID 71365429) has the molecular formula C7H17NO6S and a molecular weight of 243.28 g/mol. Its IUPAC name is 2-acetyloxyethyl(trimethyl)azanium;hydrogen sulfate.

Molecular Properties

Compound Name2-acetyloxyethyl(trimethyl)azanium;hydrogen sulfate
PubChem CID71365429
Molecular FormulaC7H17NO6S
Molecular Weight243.28 g/mol
Exact Mass243.08
IUPAC Name2-acetyloxyethyl(trimethyl)azanium;hydrogen sulfate
SMILESCC(=O)OCC[N+](C)(C)C.O=S(=O)([O-])O
InChIInChI=1S/C7H16NO2.H2O4S/c1-7(9)10-6-5-8(2,3)4;1-5(2,3)4/h5-6H2,1-4H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyFFHOJIBQAGPWDO-UHFFFAOYSA-M
XLogP-0.74
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 5-0.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-acetyloxyethyl(trimethyl)azanium;hydrogen sulfate?
The IUPAC name of 2-acetyloxyethyl(trimethyl)azanium;hydrogen sulfate (CID 71365429) is 2-acetyloxyethyl(trimethyl)azanium;hydrogen sulfate.
What is the SMILES notation for 2-acetyloxyethyl(trimethyl)azanium;hydrogen sulfate?
The canonical SMILES for 2-acetyloxyethyl(trimethyl)azanium;hydrogen sulfate is CC(=O)OCC[N+](C)(C)C.O=S(=O)([O-])O.
What is the InChIKey of 2-acetyloxyethyl(trimethyl)azanium;hydrogen sulfate?
The InChIKey is FFHOJIBQAGPWDO-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H16NO2.H2O4S/c1-7(9)10-6-5-8(2,3)4;1-5(2,3)4/h5-6H2,1-4H3;(H2,1,2,3,4)/q+1;/p-1.
What are the key properties of 2-acetyloxyethyl(trimethyl)azanium;hydrogen sulfate?
2-acetyloxyethyl(trimethyl)azanium;hydrogen sulfate has a molecular weight of 243.28 g/mol, XLogP of -0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxyethyl(trimethyl)azanium;hydrogen sulfate is sourced from PubChem (CID 71365429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).