diethyl(2-prop-2-enoyloxyethyl)azanium;methyl sulfate

C10H21NO6S — CID 3023093

IUPACdiethyl(2-prop-2-enoyloxyethyl)azanium;methyl sulfate
SMILESC=CC(=O)OCC[NH+](CC)CC.COS(=O)(=O)[O-]
InChIInChI=1S/C9H17NO2.CH4O4S/c1-4-9(11)12-8-7-10(5-2)6-3;1-5-6(2,3)4/h4H,1,5-8H2,2-3H3;1H3,(H,2,3,4)
InChIKeyLEBUWCUIVXPUOC-UHFFFAOYSA-N
MW283.35 g/mol
LogP-1.27
Rot. Bonds7

About diethyl(2-prop-2-enoyloxyethyl)azanium;methyl sulfate

diethyl(2-prop-2-enoyloxyethyl)azanium;methyl sulfate (PubChem CID 3023093) has the molecular formula C10H21NO6S and a molecular weight of 283.35 g/mol. Its IUPAC name is diethyl(2-prop-2-enoyloxyethyl)azanium;methyl sulfate.

Molecular Properties

Compound Namediethyl(2-prop-2-enoyloxyethyl)azanium;methyl sulfate
PubChem CID3023093
Molecular FormulaC10H21NO6S
Molecular Weight283.35 g/mol
Exact Mass283.11
IUPAC Namediethyl(2-prop-2-enoyloxyethyl)azanium;methyl sulfate
SMILESC=CC(=O)OCC[NH+](CC)CC.COS(=O)(=O)[O-]
InChIInChI=1S/C9H17NO2.CH4O4S/c1-4-9(11)12-8-7-10(5-2)6-3;1-5-6(2,3)4/h4H,1,5-8H2,2-3H3;1H3,(H,2,3,4)
InChIKeyLEBUWCUIVXPUOC-UHFFFAOYSA-N
XLogP-1.27
TPSA97.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 5-1.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze diethyl(2-prop-2-enoyloxyethyl)azanium;methyl sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl(2-prop-2-enoyloxyethyl)azanium;methyl sulfate?
The IUPAC name of diethyl(2-prop-2-enoyloxyethyl)azanium;methyl sulfate (CID 3023093) is diethyl(2-prop-2-enoyloxyethyl)azanium;methyl sulfate.
What is the SMILES notation for diethyl(2-prop-2-enoyloxyethyl)azanium;methyl sulfate?
The canonical SMILES for diethyl(2-prop-2-enoyloxyethyl)azanium;methyl sulfate is C=CC(=O)OCC[NH+](CC)CC.COS(=O)(=O)[O-].
What is the InChIKey of diethyl(2-prop-2-enoyloxyethyl)azanium;methyl sulfate?
The InChIKey is LEBUWCUIVXPUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2.CH4O4S/c1-4-9(11)12-8-7-10(5-2)6-3;1-5-6(2,3)4/h4H,1,5-8H2,2-3H3;1H3,(H,2,3,4).
What are the key properties of diethyl(2-prop-2-enoyloxyethyl)azanium;methyl sulfate?
diethyl(2-prop-2-enoyloxyethyl)azanium;methyl sulfate has a molecular weight of 283.35 g/mol, XLogP of -1.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl(2-prop-2-enoyloxyethyl)azanium;methyl sulfate is sourced from PubChem (CID 3023093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).