2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]propylsulfanyl]ethyl]-6-methylbenzo[de]isoquinoline-1,3-dione

C33H31N3O4S — CID 71192157

About 2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]propylsulfanyl]ethyl]-6-methylbenzo[de]isoquinoline-1,3-dione

2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]propylsulfanyl]ethyl]-6-methylbenzo[de]isoquinoline-1,3-dione (PubChem CID 71192157) has the molecular formula C33H31N3O4S and a molecular weight of 565.70 g/mol. Its IUPAC name is 2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]propylsulfanyl]ethyl]-6-methylbenzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]propylsulfanyl]ethyl]-6-methylbenzo[de]isoquinoline-1,3-dione
• PubChem CID: 71192157
• Molecular Formula: C33H31N3O4S
• Molecular Weight: 565.70 g/mol
• Exact Mass: 565.20
• IUPAC Name: 2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]propylsulfanyl]ethyl]-6-methylbenzo[de]isoquinoline-1,3-dione
• SMILES: Cc1ccc2c3c(cccc13)C(=O)N(CCSCCCN(C)CCN1C(=O)c3cccc4cccc(c34)C1=O)C2=O
• InChI: InChI=1S/C33H31N3O4S/c1-21-13-14-27-29-23(21)9-5-12-26(29)32(39)36(33(27)40)18-20-41-19-6-15-34(2)16-17-35-30(37)24-10-3-7-22-8-4-11-25(28(22)24)31(35)38/h3-5,7-14H,6,15-20H2,1-2H3
• InChIKey: QGXZSXQSPNHITE-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 78.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.70
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]propylsulfanyl]ethyl]-6-methylbenzo[de]isoquinoline-1,3-dione?

The IUPAC name of 2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]propylsulfanyl]ethyl]-6-methylbenzo[de]isoquinoline-1,3-dione (CID 71192157) is 2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]propylsulfanyl]ethyl]-6-methylbenzo[de]isoquinoline-1,3-dione.

What is the SMILES notation for 2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]propylsulfanyl]ethyl]-6-methylbenzo[de]isoquinoline-1,3-dione?

The canonical SMILES for 2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]propylsulfanyl]ethyl]-6-methylbenzo[de]isoquinoline-1,3-dione is Cc1ccc2c3c(cccc13)C(=O)N(CCSCCCN(C)CCN1C(=O)c3cccc4cccc(c34)C1=O)C2=O.

What is the InChIKey of 2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]propylsulfanyl]ethyl]-6-methylbenzo[de]isoquinoline-1,3-dione?

The InChIKey is QGXZSXQSPNHITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O4S/c1-21-13-14-27-29-23(21)9-5-12-26(29)32(39)36(33(27)40)18-20-41-19-6-15-34(2)16-17-35-30(37)24-10-3-7-22-8-4-11-25(28(22)24)31(35)38/h3-5,7-14H,6,15-20H2,1-2H3.

What are the key properties of 2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]propylsulfanyl]ethyl]-6-methylbenzo[de]isoquinoline-1,3-dione?

2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]propylsulfanyl]ethyl]-6-methylbenzo[de]isoquinoline-1,3-dione has a molecular weight of 565.70 g/mol, XLogP of 5.25, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]propylsulfanyl]ethyl]-6-methylbenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 71192157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).