[4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenyl] benzenesulfonate

C29H26N2O7S — CID 126073027

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

[4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenyl] benzenesulfonate (PubChem CID 126073027) has the molecular formula C29H26N2O7S and a molecular weight of 546.60 g/mol. Its IUPAC name is [4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenyl] benzenesulfonate.

Molecular Properties

• Compound Name: [4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenyl] benzenesulfonate
• PubChem CID: 126073027
• Molecular Formula: C29H26N2O7S
• Molecular Weight: 546.60 g/mol
• Exact Mass: 546.15
• IUPAC Name: [4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenyl] benzenesulfonate
• SMILES: C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(OC)c1OS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C29H26N2O7S/c1-5-9-21-15-20(17-25(37-4)26(21)38-39(35,36)23-10-7-6-8-11-23)16-24-27(32)30-29(34)31(28(24)33)22-13-12-18(2)19(3)14-22/h5-8,10-17H,1,9H2,2-4H3,(H,30,32,34)/b24-16+
• InChIKey: LYFCNQQKWKCDMQ-LFVJCYFKSA-N
• XLogP: 4.47
• TPSA: 119.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.60
LogP ≤ 5	4.47
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': 'isolated_alkene', '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-methoxy-6-prop-2-enylphenyl] benzenesulfonate?

The IUPAC name of [4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenyl] benzenesulfonate (CID 126073027) is [4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenyl] benzenesulfonate.

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

The canonical SMILES for [4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenyl] benzenesulfonate is C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(OC)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-methoxy-6-prop-2-enylphenyl] benzenesulfonate?

The InChIKey is LYFCNQQKWKCDMQ-LFVJCYFKSA-N. The full InChI is InChI=1S/C29H26N2O7S/c1-5-9-21-15-20(17-25(37-4)26(21)38-39(35,36)23-10-7-6-8-11-23)16-24-27(32)30-29(34)31(28(24)33)22-13-12-18(2)19(3)14-22/h5-8,10-17H,1,9H2,2-4H3,(H,30,32,34)/b24-16+.

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

[4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenyl] benzenesulfonate has a molecular weight of 546.60 g/mol, XLogP of 4.47, 8 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-methoxy-6-prop-2-enylphenyl] benzenesulfonate is sourced from PubChem (CID 126073027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).