[(E)-3-(benzylamino)-1-oxo-1-phenylbut-2-en-2-yl]-phenyliodanium;4-methylbenzenesulfonate

C30H28INO4S — CID 11354096

IUPAC[(E)-3-(benzylamino)-1-oxo-1-phenylbut-2-en-2-yl]-phenyliodanium;4-methylbenzenesulfonate
SMILESC/C(NCc1ccccc1)=C(\[I+]c1ccccc1)C(=O)c1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C23H20INO.C7H8O3S/c1-18(25-17-19-11-5-2-6-12-19)22(24-21-15-9-4-10-16-21)23(26)20-13-7-3-8-14-20;1-6-2-4-7(5-3-6)11(8,9)10/h2-16H,17H2,1H3;2-5H,1H3,(H,8,9,10)
InChIKeyYECXJLAGEMTGPJ-UHFFFAOYSA-N
MW625.53 g/mol
LogP2.75
Rot. Bonds8

About [(E)-3-(benzylamino)-1-oxo-1-phenylbut-2-en-2-yl]-phenyliodanium;4-methylbenzenesulfonate

[(E)-3-(benzylamino)-1-oxo-1-phenylbut-2-en-2-yl]-phenyliodanium;4-methylbenzenesulfonate (PubChem CID 11354096) has the molecular formula C30H28INO4S and a molecular weight of 625.53 g/mol. Its IUPAC name is [(E)-3-(benzylamino)-1-oxo-1-phenylbut-2-en-2-yl]-phenyliodanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(E)-3-(benzylamino)-1-oxo-1-phenylbut-2-en-2-yl]-phenyliodanium;4-methylbenzenesulfonate
PubChem CID11354096
Molecular FormulaC30H28INO4S
Molecular Weight625.53 g/mol
Exact Mass625.08
IUPAC Name[(E)-3-(benzylamino)-1-oxo-1-phenylbut-2-en-2-yl]-phenyliodanium;4-methylbenzenesulfonate
SMILESC/C(NCc1ccccc1)=C(\[I+]c1ccccc1)C(=O)c1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C23H20INO.C7H8O3S/c1-18(25-17-19-11-5-2-6-12-19)22(24-21-15-9-4-10-16-21)23(26)20-13-7-3-8-14-20;1-6-2-4-7(5-3-6)11(8,9)10/h2-16H,17H2,1H3;2-5H,1H3,(H,8,9,10)
InChIKeyYECXJLAGEMTGPJ-UHFFFAOYSA-N
XLogP2.75
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.53
LogP ≤ 52.75
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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Frequently Asked Questions

What is the IUPAC name of [(E)-3-(benzylamino)-1-oxo-1-phenylbut-2-en-2-yl]-phenyliodanium;4-methylbenzenesulfonate?
The IUPAC name of [(E)-3-(benzylamino)-1-oxo-1-phenylbut-2-en-2-yl]-phenyliodanium;4-methylbenzenesulfonate (CID 11354096) is [(E)-3-(benzylamino)-1-oxo-1-phenylbut-2-en-2-yl]-phenyliodanium;4-methylbenzenesulfonate.
What is the SMILES notation for [(E)-3-(benzylamino)-1-oxo-1-phenylbut-2-en-2-yl]-phenyliodanium;4-methylbenzenesulfonate?
The canonical SMILES for [(E)-3-(benzylamino)-1-oxo-1-phenylbut-2-en-2-yl]-phenyliodanium;4-methylbenzenesulfonate is C/C(NCc1ccccc1)=C(\[I+]c1ccccc1)C(=O)c1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of [(E)-3-(benzylamino)-1-oxo-1-phenylbut-2-en-2-yl]-phenyliodanium;4-methylbenzenesulfonate?
The InChIKey is YECXJLAGEMTGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20INO.C7H8O3S/c1-18(25-17-19-11-5-2-6-12-19)22(24-21-15-9-4-10-16-21)23(26)20-13-7-3-8-14-20;1-6-2-4-7(5-3-6)11(8,9)10/h2-16H,17H2,1H3;2-5H,1H3,(H,8,9,10).
What are the key properties of [(E)-3-(benzylamino)-1-oxo-1-phenylbut-2-en-2-yl]-phenyliodanium;4-methylbenzenesulfonate?
[(E)-3-(benzylamino)-1-oxo-1-phenylbut-2-en-2-yl]-phenyliodanium;4-methylbenzenesulfonate has a molecular weight of 625.53 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(benzylamino)-1-oxo-1-phenylbut-2-en-2-yl]-phenyliodanium;4-methylbenzenesulfonate is sourced from PubChem (CID 11354096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).