[2-methoxy-6-prop-2-enyl-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenyl] 4-methylbenzenesulfonate

C34H39NO6S — CID 126078724

About [2-methoxy-6-prop-2-enyl-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenyl] 4-methylbenzenesulfonate

[2-methoxy-6-prop-2-enyl-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenyl] 4-methylbenzenesulfonate (PubChem CID 126078724) has the molecular formula C34H39NO6S and a molecular weight of 589.75 g/mol. Its IUPAC name is [2-methoxy-6-prop-2-enyl-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenyl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [2-methoxy-6-prop-2-enyl-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenyl] 4-methylbenzenesulfonate
• PubChem CID: 126078724
• Molecular Formula: C34H39NO6S
• Molecular Weight: 589.75 g/mol
• Exact Mass: 589.25
• IUPAC Name: [2-methoxy-6-prop-2-enyl-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenyl] 4-methylbenzenesulfonate
• SMILES: C=CCc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OS(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C34H39NO6S/c1-8-9-21-14-22(15-28(40-7)32(21)41-42(38,39)23-12-10-20(2)11-13-23)29-30-24(16-33(3,4)18-26(30)36)35-25-17-34(5,6)19-27(37)31(25)29/h8,10-15,29,35H,1,9,16-19H2,2-7H3
• InChIKey: BUEPTPVDVYBFOJ-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 98.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.75
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-6-prop-2-enyl-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenyl] 4-methylbenzenesulfonate?

The IUPAC name of [2-methoxy-6-prop-2-enyl-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenyl] 4-methylbenzenesulfonate (CID 126078724) is [2-methoxy-6-prop-2-enyl-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenyl] 4-methylbenzenesulfonate.

What is the SMILES notation for [2-methoxy-6-prop-2-enyl-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenyl] 4-methylbenzenesulfonate?

The canonical SMILES for [2-methoxy-6-prop-2-enyl-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenyl] 4-methylbenzenesulfonate is C=CCc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OS(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of [2-methoxy-6-prop-2-enyl-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenyl] 4-methylbenzenesulfonate?

The InChIKey is BUEPTPVDVYBFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39NO6S/c1-8-9-21-14-22(15-28(40-7)32(21)41-42(38,39)23-12-10-20(2)11-13-23)29-30-24(16-33(3,4)18-26(30)36)35-25-17-34(5,6)19-27(37)31(25)29/h8,10-15,29,35H,1,9,16-19H2,2-7H3.

What are the key properties of [2-methoxy-6-prop-2-enyl-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenyl] 4-methylbenzenesulfonate?

[2-methoxy-6-prop-2-enyl-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenyl] 4-methylbenzenesulfonate has a molecular weight of 589.75 g/mol, XLogP of 6.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-6-prop-2-enyl-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 126078724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).