[2-methoxy-4-[10-(2-methoxyethyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]-6-prop-2-enylphenyl] 4-chlorobenzenesulfonate

C36H42ClNO7S — CID 126077428

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

[2-methoxy-4-[10-(2-methoxyethyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]-6-prop-2-enylphenyl] 4-chlorobenzenesulfonate (PubChem CID 126077428) has the molecular formula C36H42ClNO7S and a molecular weight of 668.25 g/mol. Its IUPAC name is [2-methoxy-4-[10-(2-methoxyethyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]-6-prop-2-enylphenyl] 4-chlorobenzenesulfonate.

Molecular Properties

• Compound Name: [2-methoxy-4-[10-(2-methoxyethyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]-6-prop-2-enylphenyl] 4-chlorobenzenesulfonate
• PubChem CID: 126077428
• Molecular Formula: C36H42ClNO7S
• Molecular Weight: 668.25 g/mol
• Exact Mass: 667.24
• IUPAC Name: [2-methoxy-4-[10-(2-methoxyethyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]-6-prop-2-enylphenyl] 4-chlorobenzenesulfonate
• SMILES: C=CCc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCOC)C3=C2C(=O)CC(C)(C)C3)cc(OC)c1OS(=O)(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C36H42ClNO7S/c1-8-9-22-16-23(17-30(44-7)34(22)45-46(41,42)25-12-10-24(37)11-13-25)31-32-26(18-35(2,3)20-28(32)39)38(14-15-43-6)27-19-36(4,5)21-29(40)33(27)31/h8,10-13,16-17,31H,1,9,14-15,18-21H2,2-7H3
• InChIKey: IESMGHONLVCACE-UHFFFAOYSA-N
• XLogP: 7.18
• 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	668.25
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-methoxy-4-[10-(2-methoxyethyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]-6-prop-2-enylphenyl] 4-chlorobenzenesulfonate?

The IUPAC name of [2-methoxy-4-[10-(2-methoxyethyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]-6-prop-2-enylphenyl] 4-chlorobenzenesulfonate (CID 126077428) is [2-methoxy-4-[10-(2-methoxyethyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]-6-prop-2-enylphenyl] 4-chlorobenzenesulfonate.

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

The canonical SMILES for [2-methoxy-4-[10-(2-methoxyethyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]-6-prop-2-enylphenyl] 4-chlorobenzenesulfonate is C=CCc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCOC)C3=C2C(=O)CC(C)(C)C3)cc(OC)c1OS(=O)(=O)c1ccc(Cl)cc1.

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

The InChIKey is IESMGHONLVCACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42ClNO7S/c1-8-9-22-16-23(17-30(44-7)34(22)45-46(41,42)25-12-10-24(37)11-13-25)31-32-26(18-35(2,3)20-28(32)39)38(14-15-43-6)27-19-36(4,5)21-29(40)33(27)31/h8,10-13,16-17,31H,1,9,14-15,18-21H2,2-7H3.

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

[2-methoxy-4-[10-(2-methoxyethyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]-6-prop-2-enylphenyl] 4-chlorobenzenesulfonate has a molecular weight of 668.25 g/mol, XLogP of 7.18, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-4-[10-(2-methoxyethyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]-6-prop-2-enylphenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 126077428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).