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

C37H44N4O4 — CID 143501202

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

2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione;ethane (PubChem CID 143501202) has the molecular formula C37H44N4O4 and a molecular weight of 608.78 g/mol. Its IUPAC name is 2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]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-methylamino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione;ethane
• PubChem CID: 143501202
• Molecular Formula: C37H44N4O4
• Molecular Weight: 608.78 g/mol
• Exact Mass: 608.34
• IUPAC Name: 2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione;ethane
• SMILES: CC.CC.CN(CCCN(C)CCN1C(=O)c2cccc3cccc(c23)C1=O)CCN1C(=O)c2cccc3cccc(c23)C1=O
• InChI: InChI=1S/C33H32N4O4.2C2H6/c1-34(18-20-36-30(38)24-12-3-8-22-9-4-13-25(28(22)24)31(36)39)16-7-17-35(2)19-21-37-32(40)26-14-5-10-23-11-6-15-27(29(23)26)33(37)41;2*1-2/h3-6,8-15H,7,16-21H2,1-2H3;2*1-2H3
• InChIKey: HHPJNIJKBYHGAN-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 81.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.78
LogP ≤ 5	6.19
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-methylamino]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-methylamino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione;ethane (CID 143501202) is 2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]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-methylamino]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-methylamino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione;ethane is CC.CC.CN(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-methylamino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione;ethane?

The InChIKey is HHPJNIJKBYHGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N4O4.2C2H6/c1-34(18-20-36-30(38)24-12-3-8-22-9-4-13-25(28(22)24)31(36)39)16-7-17-35(2)19-21-37-32(40)26-14-5-10-23-11-6-15-27(29(23)26)33(37)41;2*1-2/h3-6,8-15H,7,16-21H2,1-2H3;2*1-2H3.

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

2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione;ethane has a molecular weight of 608.78 g/mol, XLogP of 6.19, 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]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione;ethane is sourced from PubChem (CID 143501202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).