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

C35H41ClINO7S — CID 126076112

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

[2-ethoxy-6-iodo-4-[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 126076112) has the molecular formula C35H41ClINO7S and a molecular weight of 782.14 g/mol. Its IUPAC name is [2-ethoxy-6-iodo-4-[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: [2-ethoxy-6-iodo-4-[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: 126076112
• Molecular Formula: C35H41ClINO7S
• Molecular Weight: 782.14 g/mol
• Exact Mass: 781.13
• IUPAC Name: [2-ethoxy-6-iodo-4-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenyl] 4-chlorobenzenesulfonate
• SMILES: CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCCOC)C3=C2C(=O)CC(C)(C)C3)cc(I)c1OS(=O)(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C35H41ClINO7S/c1-7-44-29-16-21(15-24(37)33(29)45-46(41,42)23-11-9-22(36)10-12-23)30-31-25(17-34(2,3)19-27(31)39)38(13-8-14-43-6)26-18-35(4,5)20-28(40)32(26)30/h9-12,15-16,30H,7-8,13-14,17-20H2,1-6H3
• InChIKey: VZVKMBXCPFNHFQ-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 99.21 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.14
LogP ≤ 5	7.83
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-6-iodo-4-[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 [2-ethoxy-6-iodo-4-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenyl] 4-chlorobenzenesulfonate (CID 126076112) is [2-ethoxy-6-iodo-4-[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 [2-ethoxy-6-iodo-4-[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 [2-ethoxy-6-iodo-4-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenyl] 4-chlorobenzenesulfonate is CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCCOC)C3=C2C(=O)CC(C)(C)C3)cc(I)c1OS(=O)(=O)c1ccc(Cl)cc1.

What is the InChIKey of [2-ethoxy-6-iodo-4-[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 VZVKMBXCPFNHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41ClINO7S/c1-7-44-29-16-21(15-24(37)33(29)45-46(41,42)23-11-9-22(36)10-12-23)30-31-25(17-34(2,3)19-27(31)39)38(13-8-14-43-6)26-18-35(4,5)20-28(40)32(26)30/h9-12,15-16,30H,7-8,13-14,17-20H2,1-6H3.

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

[2-ethoxy-6-iodo-4-[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 782.14 g/mol, XLogP of 7.83, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-ethoxy-6-iodo-4-[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 126076112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).