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

C39H49NO7S — CID 126082192

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

[2-ethoxy-4-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]-6-prop-2-enylphenyl] 4-methylbenzenesulfonate (PubChem CID 126082192) has the molecular formula C39H49NO7S and a molecular weight of 675.89 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]-6-prop-2-enylphenyl] 4-methylbenzenesulfonate.

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]-6-prop-2-enylphenyl] 4-methylbenzenesulfonate
• PubChem CID: 126082192
• Molecular Formula: C39H49NO7S
• Molecular Weight: 675.89 g/mol
• Exact Mass: 675.32
• 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]-6-prop-2-enylphenyl] 4-methylbenzenesulfonate
• SMILES: C=CCc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCCOC)C3=C2C(=O)CC(C)(C)C3)cc(OCC)c1OS(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C39H49NO7S/c1-9-12-26-19-27(20-33(46-10-2)37(26)47-48(43,44)28-15-13-25(3)14-16-28)34-35-29(21-38(4,5)23-31(35)41)40(17-11-18-45-8)30-22-39(6,7)24-32(42)36(30)34/h9,13-16,19-20,34H,1,10-12,17-18,21-24H2,2-8H3
• InChIKey: UPEUVYUSNYPIQC-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 99.21 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.89
LogP ≤ 5	7.61
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': '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-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]-6-prop-2-enylphenyl] 4-methylbenzenesulfonate?

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]-6-prop-2-enylphenyl] 4-methylbenzenesulfonate (CID 126082192) is [2-ethoxy-4-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]-6-prop-2-enylphenyl] 4-methylbenzenesulfonate.

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]-6-prop-2-enylphenyl] 4-methylbenzenesulfonate?

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]-6-prop-2-enylphenyl] 4-methylbenzenesulfonate is C=CCc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCCOC)C3=C2C(=O)CC(C)(C)C3)cc(OCC)c1OS(=O)(=O)c1ccc(C)cc1.

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]-6-prop-2-enylphenyl] 4-methylbenzenesulfonate?

The InChIKey is UPEUVYUSNYPIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49NO7S/c1-9-12-26-19-27(20-33(46-10-2)37(26)47-48(43,44)28-15-13-25(3)14-16-28)34-35-29(21-38(4,5)23-31(35)41)40(17-11-18-45-8)30-22-39(6,7)24-32(42)36(30)34/h9,13-16,19-20,34H,1,10-12,17-18,21-24H2,2-8H3.

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]-6-prop-2-enylphenyl] 4-methylbenzenesulfonate?

[2-ethoxy-4-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]-6-prop-2-enylphenyl] 4-methylbenzenesulfonate has a molecular weight of 675.89 g/mol, XLogP of 7.61, 12 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]-6-prop-2-enylphenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 126082192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).