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

C37H42N4O4 — CID 143238286

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

2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-propylamino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione;ethane (PubChem CID 143238286) has the molecular formula C37H42N4O4 and a molecular weight of 606.77 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;ethane.

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;ethane
• PubChem CID: 143238286
• Molecular Formula: C37H42N4O4
• Molecular Weight: 606.77 g/mol
• Exact Mass: 606.32
• IUPAC Name: 2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-propylamino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione;ethane
• SMILES: CC.CCCN(CCCN(C)CCN1C(=O)c2cccc3cccc(c23)C1=O)CCN1C(=O)c2cccc3cccc(c23)C1=O
• InChI: InChI=1S/C35H36N4O4.C2H6/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;1-2/h4-7,9-16H,3,8,17-23H2,1-2H3;1-2H3
• InChIKey: UDTXDBVWFKUSKE-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 81.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.77
LogP ≤ 5	5.95
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;ethane?

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;ethane (CID 143238286) is 2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-propylamino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione;ethane.

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;ethane?

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;ethane is CC.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;ethane?

The InChIKey is UDTXDBVWFKUSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N4O4.C2H6/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;1-2/h4-7,9-16H,3,8,17-23H2,1-2H3;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;ethane?

2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-propylamino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione;ethane has a molecular weight of 606.77 g/mol, XLogP of 5.95, 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;ethane is sourced from PubChem (CID 143238286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).