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

C39H46N4O6 — CID 143238299

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

2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-[2-(2-hydroxyethoxy)ethyl]amino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione;propane (PubChem CID 143238299) has the molecular formula C39H46N4O6 and a molecular weight of 666.82 g/mol. Its IUPAC name is 2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-[2-(2-hydroxyethoxy)ethyl]amino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione;propane.

Molecular Properties

• Compound Name: 2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-[2-(2-hydroxyethoxy)ethyl]amino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione;propane
• PubChem CID: 143238299
• Molecular Formula: C39H46N4O6
• Molecular Weight: 666.82 g/mol
• Exact Mass: 666.34
• IUPAC Name: 2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-[2-(2-hydroxyethoxy)ethyl]amino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione;propane
• SMILES: CCC.CN(CCCN(CCOCCO)CCN1C(=O)c2cccc3cccc(c23)C1=O)CCN1C(=O)c2cccc3cccc(c23)C1=O
• InChI: InChI=1S/C36H38N4O6.C3H8/c1-37(17-19-39-33(42)27-11-2-7-25-8-3-12-28(31(25)27)34(39)43)15-6-16-38(21-23-46-24-22-41)18-20-40-35(44)29-13-4-9-26-10-5-14-30(32(26)29)36(40)45;1-3-2/h2-5,7-14,41H,6,15-24H2,1H3;3H2,1-2H3
• InChIKey: VTZCTVUZLDMWOW-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 110.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.82
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[2-(2-hydroxyethoxy)ethyl]amino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione;propane?

The IUPAC name of 2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-[2-(2-hydroxyethoxy)ethyl]amino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione;propane (CID 143238299) is 2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-[2-(2-hydroxyethoxy)ethyl]amino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione;propane.

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

The canonical SMILES for 2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-[2-(2-hydroxyethoxy)ethyl]amino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione;propane is CCC.CN(CCCN(CCOCCO)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-(2-hydroxyethoxy)ethyl]amino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione;propane?

The InChIKey is VTZCTVUZLDMWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N4O6.C3H8/c1-37(17-19-39-33(42)27-11-2-7-25-8-3-12-28(31(25)27)34(39)43)15-6-16-38(21-23-46-24-22-41)18-20-40-35(44)29-13-4-9-26-10-5-14-30(32(26)29)36(40)45;1-3-2/h2-5,7-14,41H,6,15-24H2,1H3;3H2,1-2H3.

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

2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-[2-(2-hydroxyethoxy)ethyl]amino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione;propane has a molecular weight of 666.82 g/mol, XLogP of 4.93, 15 rotatable bonds, 1 hydrogen bond donors, and 8 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-(2-hydroxyethoxy)ethyl]amino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione;propane is sourced from PubChem (CID 143238299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).