2-[3-[2-[bis(2-hydroxyethyl)amino]ethyl-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]amino]propyl]benzo[de]isoquinoline-1,3-dione

C36H38N4O6 — CID 44553380

About 2-[3-[2-[bis(2-hydroxyethyl)amino]ethyl-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]amino]propyl]benzo[de]isoquinoline-1,3-dione

2-[3-[2-[bis(2-hydroxyethyl)amino]ethyl-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]amino]propyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 44553380) has the molecular formula C36H38N4O6 and a molecular weight of 622.72 g/mol. Its IUPAC name is 2-[3-[2-[bis(2-hydroxyethyl)amino]ethyl-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]amino]propyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 2-[3-[2-[bis(2-hydroxyethyl)amino]ethyl-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]amino]propyl]benzo[de]isoquinoline-1,3-dione
• PubChem CID: 44553380
• Molecular Formula: C36H38N4O6
• Molecular Weight: 622.72 g/mol
• Exact Mass: 622.28
• IUPAC Name: 2-[3-[2-[bis(2-hydroxyethyl)amino]ethyl-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]amino]propyl]benzo[de]isoquinoline-1,3-dione
• SMILES: O=C1c2cccc3cccc(c23)C(=O)N1CCCN(CCCN1C(=O)c2cccc3cccc(c23)C1=O)CCN(CCO)CCO
• InChI: InChI=1S/C36H38N4O6/c41-23-21-38(22-24-42)20-19-37(15-5-17-39-33(43)27-11-1-7-25-8-2-12-28(31(25)27)34(39)44)16-6-18-40-35(45)29-13-3-9-26-10-4-14-30(32(26)29)36(40)46/h1-4,7-14,41-42H,5-6,15-24H2
• InChIKey: CBQAOEGOGFAVMH-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 121.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.72
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[bis(2-hydroxyethyl)amino]ethyl-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]amino]propyl]benzo[de]isoquinoline-1,3-dione?

The IUPAC name of 2-[3-[2-[bis(2-hydroxyethyl)amino]ethyl-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]amino]propyl]benzo[de]isoquinoline-1,3-dione (CID 44553380) is 2-[3-[2-[bis(2-hydroxyethyl)amino]ethyl-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]amino]propyl]benzo[de]isoquinoline-1,3-dione.

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

The canonical SMILES for 2-[3-[2-[bis(2-hydroxyethyl)amino]ethyl-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]amino]propyl]benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3cccc(c23)C(=O)N1CCCN(CCCN1C(=O)c2cccc3cccc(c23)C1=O)CCN(CCO)CCO.

What is the InChIKey of 2-[3-[2-[bis(2-hydroxyethyl)amino]ethyl-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]amino]propyl]benzo[de]isoquinoline-1,3-dione?

The InChIKey is CBQAOEGOGFAVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N4O6/c41-23-21-38(22-24-42)20-19-37(15-5-17-39-33(43)27-11-1-7-25-8-2-12-28(31(25)27)34(39)44)16-6-18-40-35(45)29-13-3-9-26-10-4-14-30(32(26)29)36(40)46/h1-4,7-14,41-42H,5-6,15-24H2.

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

2-[3-[2-[bis(2-hydroxyethyl)amino]ethyl-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]amino]propyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 622.72 g/mol, XLogP of 3.25, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[bis(2-hydroxyethyl)amino]ethyl-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]amino]propyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 44553380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).