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

C36H40N4O5 — CID 143238284

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

2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-(2-hydroxyethyl)amino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione;ethane (PubChem CID 143238284) has the molecular formula C36H40N4O5 and a molecular weight of 608.74 g/mol. Its IUPAC name is 2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-(2-hydroxyethyl)amino]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-(2-hydroxyethyl)amino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione;ethane
• PubChem CID: 143238284
• Molecular Formula: C36H40N4O5
• Molecular Weight: 608.74 g/mol
• Exact Mass: 608.30
• IUPAC Name: 2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-(2-hydroxyethyl)amino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione;ethane
• SMILES: CC.CN(CCCN(CCO)CCN1C(=O)c2cccc3cccc(c23)C1=O)CCN1C(=O)c2cccc3cccc(c23)C1=O
• InChI: InChI=1S/C34H34N4O5.C2H6/c1-35(17-19-37-31(40)25-11-2-7-23-8-3-12-26(29(23)25)32(37)41)15-6-16-36(21-22-39)18-20-38-33(42)27-13-4-9-24-10-5-14-28(30(24)27)34(38)43;1-2/h2-5,7-14,39H,6,15-22H2,1H3;1-2H3
• InChIKey: JVHIVWHGGFREGC-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 101.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.74
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(2-hydroxyethyl)amino]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-(2-hydroxyethyl)amino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione;ethane (CID 143238284) is 2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-(2-hydroxyethyl)amino]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-(2-hydroxyethyl)amino]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-(2-hydroxyethyl)amino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione;ethane is CC.CN(CCCN(CCO)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-(2-hydroxyethyl)amino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione;ethane?

The InChIKey is JVHIVWHGGFREGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4O5.C2H6/c1-35(17-19-37-31(40)25-11-2-7-23-8-3-12-26(29(23)25)32(37)41)15-6-16-36(21-22-39)18-20-38-33(42)27-13-4-9-24-10-5-14-28(30(24)27)34(38)43;1-2/h2-5,7-14,39H,6,15-22H2,1H3;1-2H3.

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

2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-(2-hydroxyethyl)amino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione;ethane has a molecular weight of 608.74 g/mol, XLogP of 4.53, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-(2-hydroxyethyl)amino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione;ethane is sourced from PubChem (CID 143238284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).