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

C34H35N5O4 — CID 24965605

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

2-[3-[2-[2-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]ethylamino]ethylamino]propyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 24965605) has the molecular formula C34H35N5O4 and a molecular weight of 577.69 g/mol. Its IUPAC name is 2-[3-[2-[2-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]ethylamino]ethylamino]propyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 2-[3-[2-[2-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]ethylamino]ethylamino]propyl]benzo[de]isoquinoline-1,3-dione
• PubChem CID: 24965605
• Molecular Formula: C34H35N5O4
• Molecular Weight: 577.69 g/mol
• Exact Mass: 577.27
• IUPAC Name: 2-[3-[2-[2-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]ethylamino]ethylamino]propyl]benzo[de]isoquinoline-1,3-dione
• SMILES: O=C1c2cccc3cccc(c23)C(=O)N1CCCNCCNCCNCCCN1C(=O)c2cccc3cccc(c23)C1=O
• InChI: InChI=1S/C34H35N5O4/c40-31-25-11-1-7-23-8-2-12-26(29(23)25)32(41)38(31)21-5-15-35-17-19-37-20-18-36-16-6-22-39-33(42)27-13-3-9-24-10-4-14-28(30(24)27)34(39)43/h1-4,7-14,35-37H,5-6,15-22H2
• InChIKey: SCTQSPKGLHYWMF-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 110.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.69
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 2-[3-[2-[2-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]ethylamino]ethylamino]propyl]benzo[de]isoquinoline-1,3-dione (CID 24965605) is 2-[3-[2-[2-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]ethylamino]ethylamino]propyl]benzo[de]isoquinoline-1,3-dione.

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

The canonical SMILES for 2-[3-[2-[2-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]ethylamino]ethylamino]propyl]benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3cccc(c23)C(=O)N1CCCNCCNCCNCCCN1C(=O)c2cccc3cccc(c23)C1=O.

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

The InChIKey is SCTQSPKGLHYWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N5O4/c40-31-25-11-1-7-23-8-2-12-26(29(23)25)32(41)38(31)21-5-15-35-17-19-37-20-18-36-16-6-22-39-33(42)27-13-3-9-24-10-4-14-28(30(24)27)34(39)43/h1-4,7-14,35-37H,5-6,15-22H2.

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

2-[3-[2-[2-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]ethylamino]ethylamino]propyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 577.69 g/mol, XLogP of 3.43, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[2-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]ethylamino]ethylamino]propyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 24965605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).