2-[3-[8-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]octylamino]propyl]benzo[de]isoquinoline-1,3-dione

C38H42N4O4 — CID 24965254

About 2-[3-[8-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]octylamino]propyl]benzo[de]isoquinoline-1,3-dione

2-[3-[8-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]octylamino]propyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 24965254) has the molecular formula C38H42N4O4 and a molecular weight of 618.78 g/mol. Its IUPAC name is 2-[3-[8-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]octylamino]propyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 2-[3-[8-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]octylamino]propyl]benzo[de]isoquinoline-1,3-dione
• PubChem CID: 24965254
• Molecular Formula: C38H42N4O4
• Molecular Weight: 618.78 g/mol
• Exact Mass: 618.32
• IUPAC Name: 2-[3-[8-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]octylamino]propyl]benzo[de]isoquinoline-1,3-dione
• SMILES: O=C1c2cccc3cccc(c23)C(=O)N1CCCNCCCCCCCCNCCCN1C(=O)c2cccc3cccc(c23)C1=O
• InChI: InChI=1S/C38H42N4O4/c43-35-29-17-7-13-27-14-8-18-30(33(27)29)36(44)41(35)25-11-23-39-21-5-3-1-2-4-6-22-40-24-12-26-42-37(45)31-19-9-15-28-16-10-20-32(34(28)31)38(42)46/h7-10,13-20,39-40H,1-6,11-12,21-26H2
• InChIKey: OPQBNDHJFSLKCI-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.78
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[3-[8-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]octylamino]propyl]benzo[de]isoquinoline-1,3-dione?

The IUPAC name of 2-[3-[8-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]octylamino]propyl]benzo[de]isoquinoline-1,3-dione (CID 24965254) is 2-[3-[8-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]octylamino]propyl]benzo[de]isoquinoline-1,3-dione.

What is the SMILES notation for 2-[3-[8-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]octylamino]propyl]benzo[de]isoquinoline-1,3-dione?

The canonical SMILES for 2-[3-[8-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]octylamino]propyl]benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3cccc(c23)C(=O)N1CCCNCCCCCCCCNCCCN1C(=O)c2cccc3cccc(c23)C1=O.

What is the InChIKey of 2-[3-[8-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]octylamino]propyl]benzo[de]isoquinoline-1,3-dione?

The InChIKey is OPQBNDHJFSLKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N4O4/c43-35-29-17-7-13-27-14-8-18-30(33(27)29)36(44)41(35)25-11-23-39-21-5-3-1-2-4-6-22-40-24-12-26-42-37(45)31-19-9-15-28-16-10-20-32(34(28)31)38(42)46/h7-10,13-20,39-40H,1-6,11-12,21-26H2.

What are the key properties of 2-[3-[8-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]octylamino]propyl]benzo[de]isoquinoline-1,3-dione?

2-[3-[8-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]octylamino]propyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 618.78 g/mol, XLogP of 6.19, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[8-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]octylamino]propyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 24965254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).