2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-propylamino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione

C35H36N4O4 — CID 143238287

About 2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-propylamino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione

2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-propylamino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 143238287) has the molecular formula C35H36N4O4 and a molecular weight of 576.70 g/mol. Its IUPAC name is 2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-propylamino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-propylamino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione
• PubChem CID: 143238287
• Molecular Formula: C35H36N4O4
• Molecular Weight: 576.70 g/mol
• Exact Mass: 576.27
• IUPAC Name: 2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-propylamino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione
• SMILES: CCCN(CCCN(C)CCN1C(=O)c2cccc3cccc(c23)C1=O)CCN1C(=O)c2cccc3cccc(c23)C1=O
• InChI: InChI=1S/C35H36N4O4/c1-3-17-37(21-23-39-34(42)28-15-6-11-25-12-7-16-29(31(25)28)35(39)43)19-8-18-36(2)20-22-38-32(40)26-13-4-9-24-10-5-14-27(30(24)26)33(38)41/h4-7,9-16H,3,8,17-23H2,1-2H3
• InChIKey: JPNBSCYCNVTEHB-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 81.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.70
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-propylamino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione?

The IUPAC name of 2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-propylamino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione (CID 143238287) is 2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-propylamino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione.

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

The canonical SMILES for 2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-propylamino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione is CCCN(CCCN(C)CCN1C(=O)c2cccc3cccc(c23)C1=O)CCN1C(=O)c2cccc3cccc(c23)C1=O.

What is the InChIKey of 2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-propylamino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione?

The InChIKey is JPNBSCYCNVTEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N4O4/c1-3-17-37(21-23-39-34(42)28-15-6-11-25-12-7-16-29(31(25)28)35(39)43)19-8-18-36(2)20-22-38-32(40)26-13-4-9-24-10-5-14-27(30(24)26)33(38)41/h4-7,9-16H,3,8,17-23H2,1-2H3.

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

2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-propylamino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 576.70 g/mol, XLogP of 4.92, 12 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-propylamino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 143238287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).