[(E)-1-ethoxy-3-(methylamino)-1-oxobut-2-en-2-yl]-phenyliodanium;4-methylbenzenesulfonate

C20H24INO5S — CID 11466481

IUPAC[(E)-1-ethoxy-3-(methylamino)-1-oxobut-2-en-2-yl]-phenyliodanium;4-methylbenzenesulfonate
SMILESCCOC(=O)/C([I+]c1ccccc1)=C(/C)NC.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C13H16INO2.C7H8O3S/c1-4-17-13(16)12(10(2)15-3)14-11-8-6-5-7-9-11;1-6-2-4-7(5-3-6)11(8,9)10/h5-9H,4H2,1-3H3;2-5H,1H3,(H,8,9,10)
InChIKeyOBMUOBWMTAPZAQ-UHFFFAOYSA-N
MW517.39 g/mol
LogP-0.14
Rot. Bonds6

About [(E)-1-ethoxy-3-(methylamino)-1-oxobut-2-en-2-yl]-phenyliodanium;4-methylbenzenesulfonate

[(E)-1-ethoxy-3-(methylamino)-1-oxobut-2-en-2-yl]-phenyliodanium;4-methylbenzenesulfonate (PubChem CID 11466481) has the molecular formula C20H24INO5S and a molecular weight of 517.39 g/mol. Its IUPAC name is [(E)-1-ethoxy-3-(methylamino)-1-oxobut-2-en-2-yl]-phenyliodanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(E)-1-ethoxy-3-(methylamino)-1-oxobut-2-en-2-yl]-phenyliodanium;4-methylbenzenesulfonate
PubChem CID11466481
Molecular FormulaC20H24INO5S
Molecular Weight517.39 g/mol
Exact Mass517.04
IUPAC Name[(E)-1-ethoxy-3-(methylamino)-1-oxobut-2-en-2-yl]-phenyliodanium;4-methylbenzenesulfonate
SMILESCCOC(=O)/C([I+]c1ccccc1)=C(/C)NC.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C13H16INO2.C7H8O3S/c1-4-17-13(16)12(10(2)15-3)14-11-8-6-5-7-9-11;1-6-2-4-7(5-3-6)11(8,9)10/h5-9H,4H2,1-3H3;2-5H,1H3,(H,8,9,10)
InChIKeyOBMUOBWMTAPZAQ-UHFFFAOYSA-N
XLogP-0.14
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.39
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-1-ethoxy-3-(methylamino)-1-oxobut-2-en-2-yl]-phenyliodanium;4-methylbenzenesulfonate?
The IUPAC name of [(E)-1-ethoxy-3-(methylamino)-1-oxobut-2-en-2-yl]-phenyliodanium;4-methylbenzenesulfonate (CID 11466481) is [(E)-1-ethoxy-3-(methylamino)-1-oxobut-2-en-2-yl]-phenyliodanium;4-methylbenzenesulfonate.
What is the SMILES notation for [(E)-1-ethoxy-3-(methylamino)-1-oxobut-2-en-2-yl]-phenyliodanium;4-methylbenzenesulfonate?
The canonical SMILES for [(E)-1-ethoxy-3-(methylamino)-1-oxobut-2-en-2-yl]-phenyliodanium;4-methylbenzenesulfonate is CCOC(=O)/C([I+]c1ccccc1)=C(/C)NC.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of [(E)-1-ethoxy-3-(methylamino)-1-oxobut-2-en-2-yl]-phenyliodanium;4-methylbenzenesulfonate?
The InChIKey is OBMUOBWMTAPZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16INO2.C7H8O3S/c1-4-17-13(16)12(10(2)15-3)14-11-8-6-5-7-9-11;1-6-2-4-7(5-3-6)11(8,9)10/h5-9H,4H2,1-3H3;2-5H,1H3,(H,8,9,10).
What are the key properties of [(E)-1-ethoxy-3-(methylamino)-1-oxobut-2-en-2-yl]-phenyliodanium;4-methylbenzenesulfonate?
[(E)-1-ethoxy-3-(methylamino)-1-oxobut-2-en-2-yl]-phenyliodanium;4-methylbenzenesulfonate has a molecular weight of 517.39 g/mol, XLogP of -0.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-ethoxy-3-(methylamino)-1-oxobut-2-en-2-yl]-phenyliodanium;4-methylbenzenesulfonate is sourced from PubChem (CID 11466481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).