[2-[10-(2-methoxyethyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenyl] 4-methylbenzenesulfonate

C33H39NO6S — CID 126077139

About [2-[10-(2-methoxyethyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenyl] 4-methylbenzenesulfonate

[2-[10-(2-methoxyethyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenyl] 4-methylbenzenesulfonate (PubChem CID 126077139) has the molecular formula C33H39NO6S and a molecular weight of 577.74 g/mol. Its IUPAC name is [2-[10-(2-methoxyethyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [2-[10-(2-methoxyethyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenyl] 4-methylbenzenesulfonate
• PubChem CID: 126077139
• Molecular Formula: C33H39NO6S
• Molecular Weight: 577.74 g/mol
• Exact Mass: 577.25
• IUPAC Name: [2-[10-(2-methoxyethyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenyl] 4-methylbenzenesulfonate
• SMILES: COCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccccc2OS(=O)(=O)c2ccc(C)cc2)C2=C1CC(C)(C)CC2=O
• InChI: InChI=1S/C33H39NO6S/c1-21-11-13-22(14-12-21)41(37,38)40-28-10-8-7-9-23(28)29-30-24(17-32(2,3)19-26(30)35)34(15-16-39-6)25-18-33(4,5)20-27(36)31(25)29/h7-14,29H,15-20H2,1-6H3
• InChIKey: OVTIRDUBEBJVLA-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 89.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.74
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[10-(2-methoxyethyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenyl] 4-methylbenzenesulfonate?

The IUPAC name of [2-[10-(2-methoxyethyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenyl] 4-methylbenzenesulfonate (CID 126077139) is [2-[10-(2-methoxyethyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenyl] 4-methylbenzenesulfonate.

What is the SMILES notation for [2-[10-(2-methoxyethyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenyl] 4-methylbenzenesulfonate?

The canonical SMILES for [2-[10-(2-methoxyethyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenyl] 4-methylbenzenesulfonate is COCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccccc2OS(=O)(=O)c2ccc(C)cc2)C2=C1CC(C)(C)CC2=O.

What is the InChIKey of [2-[10-(2-methoxyethyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenyl] 4-methylbenzenesulfonate?

The InChIKey is OVTIRDUBEBJVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39NO6S/c1-21-11-13-22(14-12-21)41(37,38)40-28-10-8-7-9-23(28)29-30-24(17-32(2,3)19-26(30)35)34(15-16-39-6)25-18-33(4,5)20-27(36)31(25)29/h7-14,29H,15-20H2,1-6H3.

What are the key properties of [2-[10-(2-methoxyethyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenyl] 4-methylbenzenesulfonate?

[2-[10-(2-methoxyethyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 577.74 g/mol, XLogP of 6.09, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[10-(2-methoxyethyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 126077139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).