2-[3-[9-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]nonylamino]propyl]benzo[de]isoquinoline-1,3-dione

C39H44N4O4 — CID 24965252

About 2-[3-[9-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]nonylamino]propyl]benzo[de]isoquinoline-1,3-dione

2-[3-[9-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]nonylamino]propyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 24965252) has the molecular formula C39H44N4O4 and a molecular weight of 632.81 g/mol. Its IUPAC name is 2-[3-[9-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]nonylamino]propyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 2-[3-[9-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]nonylamino]propyl]benzo[de]isoquinoline-1,3-dione
• PubChem CID: 24965252
• Molecular Formula: C39H44N4O4
• Molecular Weight: 632.81 g/mol
• Exact Mass: 632.34
• IUPAC Name: 2-[3-[9-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]nonylamino]propyl]benzo[de]isoquinoline-1,3-dione
• SMILES: O=C1c2cccc3cccc(c23)C(=O)N1CCCNCCCCCCCCCNCCCN1C(=O)c2cccc3cccc(c23)C1=O
• InChI: InChI=1S/C39H44N4O4/c44-36-30-18-8-14-28-15-9-19-31(34(28)30)37(45)42(36)26-12-24-40-22-6-4-2-1-3-5-7-23-41-25-13-27-43-38(46)32-20-10-16-29-17-11-21-33(35(29)32)39(43)47/h8-11,14-21,40-41H,1-7,12-13,22-27H2
• InChIKey: MZFMWJDXNSJHBN-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.81
LogP ≤ 5	6.58
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-[9-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]nonylamino]propyl]benzo[de]isoquinoline-1,3-dione?

The IUPAC name of 2-[3-[9-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]nonylamino]propyl]benzo[de]isoquinoline-1,3-dione (CID 24965252) is 2-[3-[9-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]nonylamino]propyl]benzo[de]isoquinoline-1,3-dione.

What is the SMILES notation for 2-[3-[9-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]nonylamino]propyl]benzo[de]isoquinoline-1,3-dione?

The canonical SMILES for 2-[3-[9-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]nonylamino]propyl]benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3cccc(c23)C(=O)N1CCCNCCCCCCCCCNCCCN1C(=O)c2cccc3cccc(c23)C1=O.

What is the InChIKey of 2-[3-[9-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]nonylamino]propyl]benzo[de]isoquinoline-1,3-dione?

The InChIKey is MZFMWJDXNSJHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44N4O4/c44-36-30-18-8-14-28-15-9-19-31(34(28)30)37(45)42(36)26-12-24-40-22-6-4-2-1-3-5-7-23-41-25-13-27-43-38(46)32-20-10-16-29-17-11-21-33(35(29)32)39(43)47/h8-11,14-21,40-41H,1-7,12-13,22-27H2.

What are the key properties of 2-[3-[9-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]nonylamino]propyl]benzo[de]isoquinoline-1,3-dione?

2-[3-[9-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]nonylamino]propyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 632.81 g/mol, XLogP of 6.58, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[9-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]nonylamino]propyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 24965252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).