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

C37H45NO6S — CID 126070005

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

[2-methoxy-6-prop-2-enyl-4-(3,3,6,6-tetramethyl-1,8-dioxo-10-propyl-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate (PubChem CID 126070005) has the molecular formula C37H45NO6S and a molecular weight of 631.84 g/mol. Its IUPAC name is [2-methoxy-6-prop-2-enyl-4-(3,3,6,6-tetramethyl-1,8-dioxo-10-propyl-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [2-methoxy-6-prop-2-enyl-4-(3,3,6,6-tetramethyl-1,8-dioxo-10-propyl-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate
• PubChem CID: 126070005
• Molecular Formula: C37H45NO6S
• Molecular Weight: 631.84 g/mol
• Exact Mass: 631.30
• IUPAC Name: [2-methoxy-6-prop-2-enyl-4-(3,3,6,6-tetramethyl-1,8-dioxo-10-propyl-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate
• SMILES: C=CCc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCC)C3=C2C(=O)CC(C)(C)C3)cc(OC)c1OS(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C37H45NO6S/c1-9-11-24-17-25(18-31(43-8)35(24)44-45(41,42)26-14-12-23(3)13-15-26)32-33-27(19-36(4,5)21-29(33)39)38(16-10-2)28-20-37(6,7)22-30(40)34(28)32/h9,12-15,17-18,32H,1,10-11,16,19-22H2,2-8H3
• InChIKey: CZELOIJNYMFEAH-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 89.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.84
LogP ≤ 5	7.60
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-methoxy-6-prop-2-enyl-4-(3,3,6,6-tetramethyl-1,8-dioxo-10-propyl-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate?

The IUPAC name of [2-methoxy-6-prop-2-enyl-4-(3,3,6,6-tetramethyl-1,8-dioxo-10-propyl-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate (CID 126070005) is [2-methoxy-6-prop-2-enyl-4-(3,3,6,6-tetramethyl-1,8-dioxo-10-propyl-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate.

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

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

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

The InChIKey is CZELOIJNYMFEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45NO6S/c1-9-11-24-17-25(18-31(43-8)35(24)44-45(41,42)26-14-12-23(3)13-15-26)32-33-27(19-36(4,5)21-29(33)39)38(16-10-2)28-20-37(6,7)22-30(40)34(28)32/h9,12-15,17-18,32H,1,10-11,16,19-22H2,2-8H3.

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

[2-methoxy-6-prop-2-enyl-4-(3,3,6,6-tetramethyl-1,8-dioxo-10-propyl-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate has a molecular weight of 631.84 g/mol, XLogP of 7.60, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-6-prop-2-enyl-4-(3,3,6,6-tetramethyl-1,8-dioxo-10-propyl-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 126070005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).