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

C33H37Br2NO6S — CID 126080464

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

[2,4-dibromo-6-[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 126080464) has the molecular formula C33H37Br2NO6S and a molecular weight of 735.54 g/mol. Its IUPAC name is [2,4-dibromo-6-[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: [2,4-dibromo-6-[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: 126080464
• Molecular Formula: C33H37Br2NO6S
• Molecular Weight: 735.54 g/mol
• Exact Mass: 733.07
• IUPAC Name: [2,4-dibromo-6-[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(c2cc(Br)cc(Br)c2OS(=O)(=O)c2ccc(C)cc2)C2=C1CC(C)(C)CC2=O
• InChI: InChI=1S/C33H37Br2NO6S/c1-19-7-9-21(10-8-19)43(39,40)42-31-22(13-20(34)14-23(31)35)28-29-24(15-32(2,3)17-26(29)37)36(11-12-41-6)25-16-33(4,5)18-27(38)30(25)28/h7-10,13-14,28H,11-12,15-18H2,1-6H3
• InChIKey: XUVYXOLJXDSENV-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 89.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.54
LogP ≤ 5	7.62
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 [2,4-dibromo-6-[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 [2,4-dibromo-6-[10-(2-methoxyethyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenyl] 4-methylbenzenesulfonate (CID 126080464) is [2,4-dibromo-6-[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 [2,4-dibromo-6-[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 [2,4-dibromo-6-[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(c2cc(Br)cc(Br)c2OS(=O)(=O)c2ccc(C)cc2)C2=C1CC(C)(C)CC2=O.

What is the InChIKey of [2,4-dibromo-6-[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 XUVYXOLJXDSENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37Br2NO6S/c1-19-7-9-21(10-8-19)43(39,40)42-31-22(13-20(34)14-23(31)35)28-29-24(15-32(2,3)17-26(29)37)36(11-12-41-6)25-16-33(4,5)18-27(38)30(25)28/h7-10,13-14,28H,11-12,15-18H2,1-6H3.

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

[2,4-dibromo-6-[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 735.54 g/mol, XLogP of 7.62, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2,4-dibromo-6-[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 126080464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).