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

C36H43NO6S — CID 126081334

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

[4-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)-2-methoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate (PubChem CID 126081334) has the molecular formula C36H43NO6S and a molecular weight of 617.81 g/mol. Its IUPAC name is [4-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)-2-methoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [4-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)-2-methoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate
• PubChem CID: 126081334
• Molecular Formula: C36H43NO6S
• Molecular Weight: 617.81 g/mol
• Exact Mass: 617.28
• IUPAC Name: [4-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)-2-methoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate
• SMILES: C=CCc1cc(C2C3=C(CC(C)(C)CC3=O)N(CC)C3=C2C(=O)CC(C)(C)C3)cc(OC)c1OS(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C36H43NO6S/c1-9-11-23-16-24(17-30(42-8)34(23)43-44(40,41)25-14-12-22(3)13-15-25)31-32-26(18-35(4,5)20-28(32)38)37(10-2)27-19-36(6,7)21-29(39)33(27)31/h9,12-17,31H,1,10-11,18-21H2,2-8H3
• InChIKey: VVMRFKBUERXEFR-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 89.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.81
LogP ≤ 5	7.21
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 [4-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)-2-methoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate?

The IUPAC name of [4-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)-2-methoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate (CID 126081334) is [4-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)-2-methoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate.

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

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

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

The InChIKey is VVMRFKBUERXEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43NO6S/c1-9-11-23-16-24(17-30(42-8)34(23)43-44(40,41)25-14-12-22(3)13-15-25)31-32-26(18-35(4,5)20-28(32)38)37(10-2)27-19-36(6,7)21-29(39)33(27)31/h9,12-17,31H,1,10-11,18-21H2,2-8H3.

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

[4-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)-2-methoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate has a molecular weight of 617.81 g/mol, XLogP of 7.21, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)-2-methoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 126081334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).