diethyl(methyl)azanium;methyl sulfate

C6H17NO4S — CID 23169725

IUPACdiethyl(methyl)azanium;methyl sulfate
SMILESCC[NH+](C)CC.COS(=O)(=O)[O-]
InChIInChI=1S/C5H13N.CH4O4S/c1-4-6(3)5-2;1-5-6(2,3)4/h4-5H2,1-3H3;1H3,(H,2,3,4)
InChIKeyAOQFXDJMDVIWBZ-UHFFFAOYSA-N
MW199.27 g/mol
LogP-1.37
Rot. Bonds3

About diethyl(methyl)azanium;methyl sulfate

diethyl(methyl)azanium;methyl sulfate (PubChem CID 23169725) has the molecular formula C6H17NO4S and a molecular weight of 199.27 g/mol. Its IUPAC name is diethyl(methyl)azanium;methyl sulfate.

Molecular Properties

Compound Namediethyl(methyl)azanium;methyl sulfate
PubChem CID23169725
Molecular FormulaC6H17NO4S
Molecular Weight199.27 g/mol
Exact Mass199.09
IUPAC Namediethyl(methyl)azanium;methyl sulfate
SMILESCC[NH+](C)CC.COS(=O)(=O)[O-]
InChIInChI=1S/C5H13N.CH4O4S/c1-4-6(3)5-2;1-5-6(2,3)4/h4-5H2,1-3H3;1H3,(H,2,3,4)
InChIKeyAOQFXDJMDVIWBZ-UHFFFAOYSA-N
XLogP-1.37
TPSA70.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.27
LogP ≤ 5-1.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 diethyl(methyl)azanium;methyl sulfate?
The IUPAC name of diethyl(methyl)azanium;methyl sulfate (CID 23169725) is diethyl(methyl)azanium;methyl sulfate.
What is the SMILES notation for diethyl(methyl)azanium;methyl sulfate?
The canonical SMILES for diethyl(methyl)azanium;methyl sulfate is CC[NH+](C)CC.COS(=O)(=O)[O-].
What is the InChIKey of diethyl(methyl)azanium;methyl sulfate?
The InChIKey is AOQFXDJMDVIWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N.CH4O4S/c1-4-6(3)5-2;1-5-6(2,3)4/h4-5H2,1-3H3;1H3,(H,2,3,4).
What are the key properties of diethyl(methyl)azanium;methyl sulfate?
diethyl(methyl)azanium;methyl sulfate has a molecular weight of 199.27 g/mol, XLogP of -1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl(methyl)azanium;methyl sulfate is sourced from PubChem (CID 23169725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).