2-[3-[10-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]decylamino]propyl]benzo[de]isoquinoline-1,3-dione

C40H46N4O4 — CID 24965253

About 2-[3-[10-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]decylamino]propyl]benzo[de]isoquinoline-1,3-dione

2-[3-[10-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]decylamino]propyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 24965253) has the molecular formula C40H46N4O4 and a molecular weight of 646.83 g/mol. Its IUPAC name is 2-[3-[10-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]decylamino]propyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 2-[3-[10-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]decylamino]propyl]benzo[de]isoquinoline-1,3-dione
• PubChem CID: 24965253
• Molecular Formula: C40H46N4O4
• Molecular Weight: 646.83 g/mol
• Exact Mass: 646.35
• IUPAC Name: 2-[3-[10-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]decylamino]propyl]benzo[de]isoquinoline-1,3-dione
• SMILES: O=C1c2cccc3cccc(c23)C(=O)N1CCCNCCCCCCCCCCNCCCN1C(=O)c2cccc3cccc(c23)C1=O
• InChI: InChI=1S/C40H46N4O4/c45-37-31-19-9-15-29-16-10-20-32(35(29)31)38(46)43(37)27-13-25-41-23-7-5-3-1-2-4-6-8-24-42-26-14-28-44-39(47)33-21-11-17-30-18-12-22-34(36(30)33)40(44)48/h9-12,15-22,41-42H,1-8,13-14,23-28H2
• InChIKey: KRFJIXKRVLEPHN-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.83
LogP ≤ 5	6.97
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-[10-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]decylamino]propyl]benzo[de]isoquinoline-1,3-dione?

The IUPAC name of 2-[3-[10-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]decylamino]propyl]benzo[de]isoquinoline-1,3-dione (CID 24965253) is 2-[3-[10-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]decylamino]propyl]benzo[de]isoquinoline-1,3-dione.

What is the SMILES notation for 2-[3-[10-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]decylamino]propyl]benzo[de]isoquinoline-1,3-dione?

The canonical SMILES for 2-[3-[10-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]decylamino]propyl]benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3cccc(c23)C(=O)N1CCCNCCCCCCCCCCNCCCN1C(=O)c2cccc3cccc(c23)C1=O.

What is the InChIKey of 2-[3-[10-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]decylamino]propyl]benzo[de]isoquinoline-1,3-dione?

The InChIKey is KRFJIXKRVLEPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N4O4/c45-37-31-19-9-15-29-16-10-20-32(35(29)31)38(46)43(37)27-13-25-41-23-7-5-3-1-2-4-6-8-24-42-26-14-28-44-39(47)33-21-11-17-30-18-12-22-34(36(30)33)40(44)48/h9-12,15-22,41-42H,1-8,13-14,23-28H2.

What are the key properties of 2-[3-[10-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]decylamino]propyl]benzo[de]isoquinoline-1,3-dione?

2-[3-[10-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]decylamino]propyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 646.83 g/mol, XLogP of 6.97, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[10-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]decylamino]propyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 24965253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).