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

C33H38ClNO6S — CID 126076984

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

[3-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenyl] 4-chlorobenzenesulfonate (PubChem CID 126076984) has the molecular formula C33H38ClNO6S and a molecular weight of 612.19 g/mol. Its IUPAC name is [3-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenyl] 4-chlorobenzenesulfonate.

Molecular Properties

• Compound Name: [3-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenyl] 4-chlorobenzenesulfonate
• PubChem CID: 126076984
• Molecular Formula: C33H38ClNO6S
• Molecular Weight: 612.19 g/mol
• Exact Mass: 611.21
• IUPAC Name: [3-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenyl] 4-chlorobenzenesulfonate
• SMILES: COCCCN1C2=C(C(=O)CC(C)(C)C2)C(c2cccc(OS(=O)(=O)c3ccc(Cl)cc3)c2)C2=C1CC(C)(C)CC2=O
• InChI: InChI=1S/C33H38ClNO6S/c1-32(2)17-25-30(27(36)19-32)29(31-26(35(25)14-7-15-40-5)18-33(3,4)20-28(31)37)21-8-6-9-23(16-21)41-42(38,39)24-12-10-22(34)11-13-24/h6,8-13,16,29H,7,14-15,17-20H2,1-5H3
• InChIKey: CRISNJGDDVBAKE-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 89.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.19
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [3-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenyl] 4-chlorobenzenesulfonate (CID 126076984) is [3-[10-(3-methoxypropyl)-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 [3-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenyl] 4-chlorobenzenesulfonate?

The canonical SMILES for [3-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenyl] 4-chlorobenzenesulfonate is COCCCN1C2=C(C(=O)CC(C)(C)C2)C(c2cccc(OS(=O)(=O)c3ccc(Cl)cc3)c2)C2=C1CC(C)(C)CC2=O.

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

The InChIKey is CRISNJGDDVBAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClNO6S/c1-32(2)17-25-30(27(36)19-32)29(31-26(35(25)14-7-15-40-5)18-33(3,4)20-28(31)37)21-8-6-9-23(16-21)41-42(38,39)24-12-10-22(34)11-13-24/h6,8-13,16,29H,7,14-15,17-20H2,1-5H3.

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

[3-[10-(3-methoxypropyl)-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 612.19 g/mol, XLogP of 6.83, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[10-(3-methoxypropyl)-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 126076984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).