[2-ethoxy-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-6-prop-2-enylphenyl] 4-chlorobenzenesulfonate

C32H34ClNO6S — CID 126072515

About [2-ethoxy-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-6-prop-2-enylphenyl] 4-chlorobenzenesulfonate

[2-ethoxy-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-6-prop-2-enylphenyl] 4-chlorobenzenesulfonate (PubChem CID 126072515) has the molecular formula C32H34ClNO6S and a molecular weight of 596.15 g/mol. Its IUPAC name is [2-ethoxy-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-6-prop-2-enylphenyl] 4-chlorobenzenesulfonate.

Molecular Properties

• Compound Name: [2-ethoxy-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-6-prop-2-enylphenyl] 4-chlorobenzenesulfonate
• PubChem CID: 126072515
• Molecular Formula: C32H34ClNO6S
• Molecular Weight: 596.15 g/mol
• Exact Mass: 595.18
• IUPAC Name: [2-ethoxy-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-6-prop-2-enylphenyl] 4-chlorobenzenesulfonate
• SMILES: C=CCc1cc(C2C3=C(CCCC3=O)N(CC)C3=C2C(=O)CCC3)cc(OCC)c1OS(=O)(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C32H34ClNO6S/c1-4-9-20-18-21(19-28(39-6-3)32(20)40-41(37,38)23-16-14-22(33)15-17-23)29-30-24(10-7-12-26(30)35)34(5-2)25-11-8-13-27(36)31(25)29/h4,14-19,29H,1,5-13H2,2-3H3
• InChIKey: LUCWSPZOYRQYSF-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 89.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.15
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-6-prop-2-enylphenyl] 4-chlorobenzenesulfonate?

The IUPAC name of [2-ethoxy-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-6-prop-2-enylphenyl] 4-chlorobenzenesulfonate (CID 126072515) is [2-ethoxy-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-6-prop-2-enylphenyl] 4-chlorobenzenesulfonate.

What is the SMILES notation for [2-ethoxy-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-6-prop-2-enylphenyl] 4-chlorobenzenesulfonate?

The canonical SMILES for [2-ethoxy-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-6-prop-2-enylphenyl] 4-chlorobenzenesulfonate is C=CCc1cc(C2C3=C(CCCC3=O)N(CC)C3=C2C(=O)CCC3)cc(OCC)c1OS(=O)(=O)c1ccc(Cl)cc1.

What is the InChIKey of [2-ethoxy-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-6-prop-2-enylphenyl] 4-chlorobenzenesulfonate?

The InChIKey is LUCWSPZOYRQYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClNO6S/c1-4-9-20-18-21(19-28(39-6-3)32(20)40-41(37,38)23-16-14-22(33)15-17-23)29-30-24(10-7-12-26(30)35)34(5-2)25-11-8-13-27(36)31(25)29/h4,14-19,29H,1,5-13H2,2-3H3.

What are the key properties of [2-ethoxy-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-6-prop-2-enylphenyl] 4-chlorobenzenesulfonate?

[2-ethoxy-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-6-prop-2-enylphenyl] 4-chlorobenzenesulfonate has a molecular weight of 596.15 g/mol, XLogP of 6.67, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-ethoxy-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-6-prop-2-enylphenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 126072515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).