[2,4-dibromo-6-[(E)-[1-[(3-methoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate

C29H26Br2N2O8S — CID 126147638

About [2,4-dibromo-6-[(E)-[1-[(3-methoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate

[2,4-dibromo-6-[(E)-[1-[(3-methoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 126147638) has the molecular formula C29H26Br2N2O8S and a molecular weight of 722.41 g/mol. Its IUPAC name is [2,4-dibromo-6-[(E)-[1-[(3-methoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [2,4-dibromo-6-[(E)-[1-[(3-methoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate
• PubChem CID: 126147638
• Molecular Formula: C29H26Br2N2O8S
• Molecular Weight: 722.41 g/mol
• Exact Mass: 719.98
• IUPAC Name: [2,4-dibromo-6-[(E)-[1-[(3-methoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate
• SMILES: CCCOc1ccc(CN2C(=O)NC(=O)/C(=C\c3cc(Br)cc(Br)c3OS(=O)(=O)c3ccc(C)cc3)C2=O)cc1OC
• InChI: InChI=1S/C29H26Br2N2O8S/c1-4-11-40-24-10-7-18(12-25(24)39-3)16-33-28(35)22(27(34)32-29(33)36)14-19-13-20(30)15-23(31)26(19)41-42(37,38)21-8-5-17(2)6-9-21/h5-10,12-15H,4,11,16H2,1-3H3,(H,32,34,36)/b22-14+
• InChIKey: HTJXDGLDLZUYJB-HYARGMPZSA-N
• XLogP: 5.75
• TPSA: 128.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.41
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', '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 [2,4-dibromo-6-[(E)-[1-[(3-methoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate?

The IUPAC name of [2,4-dibromo-6-[(E)-[1-[(3-methoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate (CID 126147638) is [2,4-dibromo-6-[(E)-[1-[(3-methoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate.

What is the SMILES notation for [2,4-dibromo-6-[(E)-[1-[(3-methoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate?

The canonical SMILES for [2,4-dibromo-6-[(E)-[1-[(3-methoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate is CCCOc1ccc(CN2C(=O)NC(=O)/C(=C\c3cc(Br)cc(Br)c3OS(=O)(=O)c3ccc(C)cc3)C2=O)cc1OC.

What is the InChIKey of [2,4-dibromo-6-[(E)-[1-[(3-methoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate?

The InChIKey is HTJXDGLDLZUYJB-HYARGMPZSA-N. The full InChI is InChI=1S/C29H26Br2N2O8S/c1-4-11-40-24-10-7-18(12-25(24)39-3)16-33-28(35)22(27(34)32-29(33)36)14-19-13-20(30)15-23(31)26(19)41-42(37,38)21-8-5-17(2)6-9-21/h5-10,12-15H,4,11,16H2,1-3H3,(H,32,34,36)/b22-14+.

What are the key properties of [2,4-dibromo-6-[(E)-[1-[(3-methoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate?

[2,4-dibromo-6-[(E)-[1-[(3-methoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 722.41 g/mol, XLogP of 5.75, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2,4-dibromo-6-[(E)-[1-[(3-methoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 126147638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).