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

C35H41NO6S — CID 126082584

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

[2-ethoxy-4-(3,3,6,6,10-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)-6-prop-2-enylphenyl] benzenesulfonate (PubChem CID 126082584) has the molecular formula C35H41NO6S and a molecular weight of 603.78 g/mol. Its IUPAC name is [2-ethoxy-4-(3,3,6,6,10-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)-6-prop-2-enylphenyl] benzenesulfonate.

Molecular Properties

• Compound Name: [2-ethoxy-4-(3,3,6,6,10-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)-6-prop-2-enylphenyl] benzenesulfonate
• PubChem CID: 126082584
• Molecular Formula: C35H41NO6S
• Molecular Weight: 603.78 g/mol
• Exact Mass: 603.27
• IUPAC Name: [2-ethoxy-4-(3,3,6,6,10-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)-6-prop-2-enylphenyl] benzenesulfonate
• SMILES: C=CCc1cc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc(OCC)c1OS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C35H41NO6S/c1-8-13-22-16-23(17-29(41-9-2)33(22)42-43(39,40)24-14-11-10-12-15-24)30-31-25(18-34(3,4)20-27(31)37)36(7)26-19-35(5,6)21-28(38)32(26)30/h8,10-12,14-17,30H,1,9,13,18-21H2,2-7H3
• InChIKey: ZVDCHGOEZKXZKJ-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 89.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.78
LogP ≤ 5	6.90
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-(3,3,6,6,10-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)-6-prop-2-enylphenyl] benzenesulfonate?

The IUPAC name of [2-ethoxy-4-(3,3,6,6,10-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)-6-prop-2-enylphenyl] benzenesulfonate (CID 126082584) is [2-ethoxy-4-(3,3,6,6,10-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)-6-prop-2-enylphenyl] benzenesulfonate.

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

The canonical SMILES for [2-ethoxy-4-(3,3,6,6,10-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)-6-prop-2-enylphenyl] benzenesulfonate is C=CCc1cc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc(OCC)c1OS(=O)(=O)c1ccccc1.

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

The InChIKey is ZVDCHGOEZKXZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41NO6S/c1-8-13-22-16-23(17-29(41-9-2)33(22)42-43(39,40)24-14-11-10-12-15-24)30-31-25(18-34(3,4)20-27(31)37)36(7)26-19-35(5,6)21-28(38)32(26)30/h8,10-12,14-17,30H,1,9,13,18-21H2,2-7H3.

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

[2-ethoxy-4-(3,3,6,6,10-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)-6-prop-2-enylphenyl] benzenesulfonate has a molecular weight of 603.78 g/mol, XLogP of 6.90, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-ethoxy-4-(3,3,6,6,10-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)-6-prop-2-enylphenyl] benzenesulfonate is sourced from PubChem (CID 126082584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).