[4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenyl] benzenesulfonate

C27H23IN2O7S — CID 126074697

About [4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenyl] benzenesulfonate

[4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenyl] benzenesulfonate (PubChem CID 126074697) has the molecular formula C27H23IN2O7S and a molecular weight of 646.46 g/mol. Its IUPAC name is [4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenyl] benzenesulfonate.

Molecular Properties

• Compound Name: [4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenyl] benzenesulfonate
• PubChem CID: 126074697
• Molecular Formula: C27H23IN2O7S
• Molecular Weight: 646.46 g/mol
• Exact Mass: 646.03
• IUPAC Name: [4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenyl] benzenesulfonate
• SMILES: CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(I)c1OS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C27H23IN2O7S/c1-4-36-23-15-18(14-22(28)24(23)37-38(34,35)20-8-6-5-7-9-20)13-21-25(31)29-27(33)30(26(21)32)19-11-10-16(2)17(3)12-19/h5-15H,4H2,1-3H3,(H,29,31,33)/b21-13+
• InChIKey: AJQRKBAZJHAYFY-FYJGNVAPSA-N
• XLogP: 4.74
• TPSA: 119.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.46
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenyl] benzenesulfonate?

The IUPAC name of [4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenyl] benzenesulfonate (CID 126074697) is [4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenyl] benzenesulfonate.

What is the SMILES notation for [4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenyl] benzenesulfonate?

The canonical SMILES for [4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenyl] benzenesulfonate is CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(I)c1OS(=O)(=O)c1ccccc1.

What is the InChIKey of [4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenyl] benzenesulfonate?

The InChIKey is AJQRKBAZJHAYFY-FYJGNVAPSA-N. The full InChI is InChI=1S/C27H23IN2O7S/c1-4-36-23-15-18(14-22(28)24(23)37-38(34,35)20-8-6-5-7-9-20)13-21-25(31)29-27(33)30(26(21)32)19-11-10-16(2)17(3)12-19/h5-15H,4H2,1-3H3,(H,29,31,33)/b21-13+.

What are the key properties of [4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenyl] benzenesulfonate?

[4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenyl] benzenesulfonate has a molecular weight of 646.46 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenyl] benzenesulfonate is sourced from PubChem (CID 126074697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).