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

C32H36ClNO6S — CID 126080958

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

[4-[10-(2-methoxyethyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenyl] 4-chlorobenzenesulfonate (PubChem CID 126080958) has the molecular formula C32H36ClNO6S and a molecular weight of 598.16 g/mol. Its IUPAC name is [4-[10-(2-methoxyethyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenyl] 4-chlorobenzenesulfonate.

Molecular Properties

• Compound Name: [4-[10-(2-methoxyethyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenyl] 4-chlorobenzenesulfonate
• PubChem CID: 126080958
• Molecular Formula: C32H36ClNO6S
• Molecular Weight: 598.16 g/mol
• Exact Mass: 597.20
• IUPAC Name: [4-[10-(2-methoxyethyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenyl] 4-chlorobenzenesulfonate
• SMILES: COCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)cc2)C2=C1CC(C)(C)CC2=O
• InChI: InChI=1S/C32H36ClNO6S/c1-31(2)16-24-29(26(35)18-31)28(30-25(34(24)14-15-39-5)17-32(3,4)19-27(30)36)20-6-10-22(11-7-20)40-41(37,38)23-12-8-21(33)9-13-23/h6-13,28H,14-19H2,1-5H3
• InChIKey: NCKDMRXVGAJRGZ-UHFFFAOYSA-N
• XLogP: 6.44
• 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	598.16
LogP ≤ 5	6.44
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 [4-[10-(2-methoxyethyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenyl] 4-chlorobenzenesulfonate?

The IUPAC name of [4-[10-(2-methoxyethyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenyl] 4-chlorobenzenesulfonate (CID 126080958) is [4-[10-(2-methoxyethyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenyl] 4-chlorobenzenesulfonate.

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

The canonical SMILES for [4-[10-(2-methoxyethyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenyl] 4-chlorobenzenesulfonate is COCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)cc2)C2=C1CC(C)(C)CC2=O.

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

The InChIKey is NCKDMRXVGAJRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClNO6S/c1-31(2)16-24-29(26(35)18-31)28(30-25(34(24)14-15-39-5)17-32(3,4)19-27(30)36)20-6-10-22(11-7-20)40-41(37,38)23-12-8-21(33)9-13-23/h6-13,28H,14-19H2,1-5H3.

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

[4-[10-(2-methoxyethyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenyl] 4-chlorobenzenesulfonate has a molecular weight of 598.16 g/mol, XLogP of 6.44, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[10-(2-methoxyethyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 126080958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).