2-acetyloxyethyl(trimethyl)azanium;ethyl hydrogen sulfate

C9H22NO6S+ — CID 174896043

IUPAC2-acetyloxyethyl(trimethyl)azanium;ethyl hydrogen 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;
InChIKeyLDZXGSFSNNNWIZ-UHFFFAOYSA-N
MW272.34 g/mol
LogP0.08
Rot. Bonds5

About 2-acetyloxyethyl(trimethyl)azanium;ethyl hydrogen sulfate

2-acetyloxyethyl(trimethyl)azanium;ethyl hydrogen sulfate (PubChem CID 174896043) has the molecular formula C9H22NO6S+ and a molecular weight of 272.34 g/mol. Its IUPAC name is 2-acetyloxyethyl(trimethyl)azanium;ethyl hydrogen sulfate.

Molecular Properties

Compound Name2-acetyloxyethyl(trimethyl)azanium;ethyl hydrogen sulfate
PubChem CID174896043
Molecular FormulaC9H22NO6S+
Molecular Weight272.34 g/mol
Exact Mass272.12
IUPAC Name2-acetyloxyethyl(trimethyl)azanium;ethyl hydrogen 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;
InChIKeyLDZXGSFSNNNWIZ-UHFFFAOYSA-N
XLogP0.08
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 50.08
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'}

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Related Compounds

2-acetyloxyethyl(trimethyl)azanium;ethyl sulfate
CID 135203453
2-acetyloxyethyl(trimethyl)azanium;hydrogen sulfate
CID 71365429
2-acetyloxyethyl(trimethyl)azanium;phosphane
CID 172811747
2-acetyloxyethyl(trimethyl)azanium bromide
CID 547020
CID 158732412
CID 158732412
calcium;2-acetyloxyethyl(trimethyl)azanium;hydride
CID 174840890
2-acetyloxyethyl-diethyl-(3-sulfooxypropyl)azanium
CID 163394782
CID 174726495
CID 174726495
ethyl hydrogen sulfate
CID 6004
2-acetyloxyethyl(trimethyl)azanium;2-hydroxypropanoic acid
CID 158766752
sulfuric acid;trimethyl(2-prop-2-enoyloxyethyl)azanium
CID 87436586
trimethyl-[2-(2-sulfobutanoyloxy)ethyl]azanium
CID 175376456

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxyethyl(trimethyl)azanium;ethyl hydrogen sulfate?
The IUPAC name of 2-acetyloxyethyl(trimethyl)azanium;ethyl hydrogen sulfate (CID 174896043) is 2-acetyloxyethyl(trimethyl)azanium;ethyl hydrogen sulfate.
What is the SMILES notation for 2-acetyloxyethyl(trimethyl)azanium;ethyl hydrogen sulfate?
The canonical SMILES for 2-acetyloxyethyl(trimethyl)azanium;ethyl hydrogen sulfate is CC(=O)OCC[N+](C)(C)C.CCOS(=O)(=O)O.
What is the InChIKey of 2-acetyloxyethyl(trimethyl)azanium;ethyl hydrogen sulfate?
The InChIKey is LDZXGSFSNNNWIZ-UHFFFAOYSA-N. 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;.
What are the key properties of 2-acetyloxyethyl(trimethyl)azanium;ethyl hydrogen sulfate?
2-acetyloxyethyl(trimethyl)azanium;ethyl hydrogen sulfate has a molecular weight of 272.34 g/mol, XLogP of 0.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxyethyl(trimethyl)azanium;ethyl hydrogen sulfate is sourced from PubChem (CID 174896043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).