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

C35H43NO7S — CID 126076684

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

[2-ethoxy-4-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenyl] benzenesulfonate (PubChem CID 126076684) has the molecular formula C35H43NO7S and a molecular weight of 621.80 g/mol. Its IUPAC name is [2-ethoxy-4-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenyl] benzenesulfonate.

Molecular Properties

• Compound Name: [2-ethoxy-4-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenyl] benzenesulfonate
• PubChem CID: 126076684
• Molecular Formula: C35H43NO7S
• Molecular Weight: 621.80 g/mol
• Exact Mass: 621.28
• IUPAC Name: [2-ethoxy-4-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenyl] benzenesulfonate
• SMILES: CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCCOC)C3=C2C(=O)CC(C)(C)C3)ccc1OS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C35H43NO7S/c1-7-42-30-18-23(14-15-29(30)43-44(39,40)24-12-9-8-10-13-24)31-32-25(19-34(2,3)21-27(32)37)36(16-11-17-41-6)26-20-35(4,5)22-28(38)33(26)31/h8-10,12-15,18,31H,7,11,16-17,19-22H2,1-6H3
• InChIKey: ZVBQWJJWXVBCIM-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 99.21 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.80
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of [2-ethoxy-4-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenyl] benzenesulfonate (CID 126076684) is [2-ethoxy-4-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenyl] benzenesulfonate.

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

The canonical SMILES for [2-ethoxy-4-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenyl] benzenesulfonate is CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCCOC)C3=C2C(=O)CC(C)(C)C3)ccc1OS(=O)(=O)c1ccccc1.

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

The InChIKey is ZVBQWJJWXVBCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43NO7S/c1-7-42-30-18-23(14-15-29(30)43-44(39,40)24-12-9-8-10-13-24)31-32-25(19-34(2,3)21-27(32)37)36(16-11-17-41-6)26-20-35(4,5)22-28(38)33(26)31/h8-10,12-15,18,31H,7,11,16-17,19-22H2,1-6H3.

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

[2-ethoxy-4-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenyl] benzenesulfonate has a molecular weight of 621.80 g/mol, XLogP of 6.58, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-ethoxy-4-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenyl] benzenesulfonate is sourced from PubChem (CID 126076684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).