[(E)-2-(benzylamino)-4-oxopent-2-en-3-yl]-phenyliodanium;4-methylbenzenesulfonate

C25H26INO4S — CID 11215155

IUPAC[(E)-2-(benzylamino)-4-oxopent-2-en-3-yl]-phenyliodanium;4-methylbenzenesulfonate
SMILESCC(=O)/C([I+]c1ccccc1)=C(/C)NCc1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C18H18INO.C7H8O3S/c1-14(20-13-16-9-5-3-6-10-16)18(15(2)21)19-17-11-7-4-8-12-17;1-6-2-4-7(5-3-6)11(8,9)10/h3-12H,13H2,1-2H3;2-5H,1H3,(H,8,9,10)
InChIKeyAIOQOIMZXAEMRN-UHFFFAOYSA-N
MW563.46 g/mol
LogP1.45
Rot. Bonds7

About [(E)-2-(benzylamino)-4-oxopent-2-en-3-yl]-phenyliodanium;4-methylbenzenesulfonate

[(E)-2-(benzylamino)-4-oxopent-2-en-3-yl]-phenyliodanium;4-methylbenzenesulfonate (PubChem CID 11215155) has the molecular formula C25H26INO4S and a molecular weight of 563.46 g/mol. Its IUPAC name is [(E)-2-(benzylamino)-4-oxopent-2-en-3-yl]-phenyliodanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(E)-2-(benzylamino)-4-oxopent-2-en-3-yl]-phenyliodanium;4-methylbenzenesulfonate
PubChem CID11215155
Molecular FormulaC25H26INO4S
Molecular Weight563.46 g/mol
Exact Mass563.06
IUPAC Name[(E)-2-(benzylamino)-4-oxopent-2-en-3-yl]-phenyliodanium;4-methylbenzenesulfonate
SMILESCC(=O)/C([I+]c1ccccc1)=C(/C)NCc1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C18H18INO.C7H8O3S/c1-14(20-13-16-9-5-3-6-10-16)18(15(2)21)19-17-11-7-4-8-12-17;1-6-2-4-7(5-3-6)11(8,9)10/h3-12H,13H2,1-2H3;2-5H,1H3,(H,8,9,10)
InChIKeyAIOQOIMZXAEMRN-UHFFFAOYSA-N
XLogP1.45
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.46
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'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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Related Compounds

2-(1-Benzyl-4-oxo-2,3-dihydropyridin-6-yl)ethyl 4-methylbenzenesulfonate
CID 44202099
[[(E)-2-(benzylamino)-4-oxopent-2-en-3-yl]-phenyl-lambda3-iodanyl] 4-methylbenzenesulfonate
CID 135051983
[[(E)-3-(benzylamino)-1-oxo-1-phenylbut-2-en-2-yl]-phenyl-lambda3-iodanyl] 4-methylbenzenesulfonate
CID 135052099
[(E)-3-(benzylamino)-1-ethoxy-1-oxobut-2-en-2-yl]-phenyliodanium;4-methylbenzenesulfonate
CID 176441034
[(E)-3-(benzylamino)-1-oxo-1-phenylbut-2-en-2-yl]-phenyliodanium;4-methylbenzenesulfonate
CID 11354096
ethyl (E)-3-(benzylamino)-2-[(4-methylphenyl)sulfonyloxy-phenyl-lambda3-iodanyl]but-2-enoate
CID 15354612
methyl (E)-3-(benzylamino)-2-[(4-methylphenyl)sulfonyloxy-phenyl-lambda3-iodanyl]but-2-enoate
CID 134877982
[[(E)-2-(methylamino)-4-oxopent-2-en-3-yl]-phenyl-lambda3-iodanyl] 4-methylbenzenesulfonate
CID 135052098
[(E)-2-(methylamino)-4-oxopent-2-en-3-yl]-phenyliodanium;4-methylbenzenesulfonate
CID 176441040
[(E)-3-(benzylamino)-1-methoxy-1-oxobut-2-en-2-yl]-phenyliodanium;4-methylbenzenesulfonate
CID 176442675
4-methyl-N-[(Z)-3-oxo-1-phenyl-1-piperidin-1-ylbut-1-en-2-yl]benzenesulfonamide
CID 12517179
4-[1-Butyl-4-(4-oxocyclohexa-2,5-dien-1-ylidene)-6-(4-sulfophenyl)-2-pyridinyl]benzenesulfonic acid
CID 13402291

Frequently Asked Questions

What is the IUPAC name of [(E)-2-(benzylamino)-4-oxopent-2-en-3-yl]-phenyliodanium;4-methylbenzenesulfonate?
The IUPAC name of [(E)-2-(benzylamino)-4-oxopent-2-en-3-yl]-phenyliodanium;4-methylbenzenesulfonate (CID 11215155) is [(E)-2-(benzylamino)-4-oxopent-2-en-3-yl]-phenyliodanium;4-methylbenzenesulfonate.
What is the SMILES notation for [(E)-2-(benzylamino)-4-oxopent-2-en-3-yl]-phenyliodanium;4-methylbenzenesulfonate?
The canonical SMILES for [(E)-2-(benzylamino)-4-oxopent-2-en-3-yl]-phenyliodanium;4-methylbenzenesulfonate is CC(=O)/C([I+]c1ccccc1)=C(/C)NCc1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of [(E)-2-(benzylamino)-4-oxopent-2-en-3-yl]-phenyliodanium;4-methylbenzenesulfonate?
The InChIKey is AIOQOIMZXAEMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18INO.C7H8O3S/c1-14(20-13-16-9-5-3-6-10-16)18(15(2)21)19-17-11-7-4-8-12-17;1-6-2-4-7(5-3-6)11(8,9)10/h3-12H,13H2,1-2H3;2-5H,1H3,(H,8,9,10).
What are the key properties of [(E)-2-(benzylamino)-4-oxopent-2-en-3-yl]-phenyliodanium;4-methylbenzenesulfonate?
[(E)-2-(benzylamino)-4-oxopent-2-en-3-yl]-phenyliodanium;4-methylbenzenesulfonate has a molecular weight of 563.46 g/mol, XLogP of 1.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-(benzylamino)-4-oxopent-2-en-3-yl]-phenyliodanium;4-methylbenzenesulfonate is sourced from PubChem (CID 11215155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).