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

C9H19NO6S — CID 91997070

IUPACdiethyl(2-prop-2-enoyloxyethyl)azanium;hydron;sulfate
SMILESC=CC(=O)OCC[NH+](CC)CC.O=S(=O)([O-])[O-].[H+]
InChIInChI=1S/C9H17NO2.H2O4S/c1-4-9(11)12-8-7-10(5-2)6-3;1-5(2,3)4/h4H,1,5-8H2,2-3H3;(H2,1,2,3,4)
InChIKeyGFGBNJCRJFJRLK-UHFFFAOYSA-N
MW269.32 g/mol
LogP-1.59
Rot. Bonds6

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

diethyl(2-prop-2-enoyloxyethyl)azanium;hydron;sulfate (PubChem CID 91997070) has the molecular formula C9H19NO6S and a molecular weight of 269.32 g/mol. Its IUPAC name is diethyl(2-prop-2-enoyloxyethyl)azanium;hydron;sulfate.

Molecular Properties

Compound Namediethyl(2-prop-2-enoyloxyethyl)azanium;hydron;sulfate
PubChem CID91997070
Molecular FormulaC9H19NO6S
Molecular Weight269.32 g/mol
Exact Mass269.09
IUPAC Namediethyl(2-prop-2-enoyloxyethyl)azanium;hydron;sulfate
SMILESC=CC(=O)OCC[NH+](CC)CC.O=S(=O)([O-])[O-].[H+]
InChIInChI=1S/C9H17NO2.H2O4S/c1-4-9(11)12-8-7-10(5-2)6-3;1-5(2,3)4/h4H,1,5-8H2,2-3H3;(H2,1,2,3,4)
InChIKeyGFGBNJCRJFJRLK-UHFFFAOYSA-N
XLogP-1.59
TPSA111.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 5-1.59
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'}

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Frequently Asked Questions

What is the IUPAC name of diethyl(2-prop-2-enoyloxyethyl)azanium;hydron;sulfate?
The IUPAC name of diethyl(2-prop-2-enoyloxyethyl)azanium;hydron;sulfate (CID 91997070) is diethyl(2-prop-2-enoyloxyethyl)azanium;hydron;sulfate.
What is the SMILES notation for diethyl(2-prop-2-enoyloxyethyl)azanium;hydron;sulfate?
The canonical SMILES for diethyl(2-prop-2-enoyloxyethyl)azanium;hydron;sulfate is C=CC(=O)OCC[NH+](CC)CC.O=S(=O)([O-])[O-].[H+].
What is the InChIKey of diethyl(2-prop-2-enoyloxyethyl)azanium;hydron;sulfate?
The InChIKey is GFGBNJCRJFJRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2.H2O4S/c1-4-9(11)12-8-7-10(5-2)6-3;1-5(2,3)4/h4H,1,5-8H2,2-3H3;(H2,1,2,3,4).
What are the key properties of diethyl(2-prop-2-enoyloxyethyl)azanium;hydron;sulfate?
diethyl(2-prop-2-enoyloxyethyl)azanium;hydron;sulfate has a molecular weight of 269.32 g/mol, XLogP of -1.59, 6 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;hydron;sulfate is sourced from PubChem (CID 91997070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).