2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]butylamino]ethyl]benzo[de]isoquinoline-1,3-dione

C33H32N4O4 — CID 71175485

About 2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]butylamino]ethyl]benzo[de]isoquinoline-1,3-dione

2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]butylamino]ethyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 71175485) has the molecular formula C33H32N4O4 and a molecular weight of 548.64 g/mol. Its IUPAC name is 2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]butylamino]ethyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]butylamino]ethyl]benzo[de]isoquinoline-1,3-dione
• PubChem CID: 71175485
• Molecular Formula: C33H32N4O4
• Molecular Weight: 548.64 g/mol
• Exact Mass: 548.24
• IUPAC Name: 2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]butylamino]ethyl]benzo[de]isoquinoline-1,3-dione
• SMILES: CC(CCNCCN1C(=O)c2cccc3cccc(c23)C1=O)N(C)CCN1C(=O)c2cccc3cccc(c23)C1=O
• InChI: InChI=1S/C33H32N4O4/c1-21(35(2)19-20-37-32(40)26-13-5-9-23-10-6-14-27(29(23)26)33(37)41)15-16-34-17-18-36-30(38)24-11-3-7-22-8-4-12-25(28(22)24)31(36)39/h3-14,21,34H,15-20H2,1-2H3
• InChIKey: OPYSGAWBQYSAKN-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.64
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
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-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]butylamino]ethyl]benzo[de]isoquinoline-1,3-dione?

The IUPAC name of 2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]butylamino]ethyl]benzo[de]isoquinoline-1,3-dione (CID 71175485) is 2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]butylamino]ethyl]benzo[de]isoquinoline-1,3-dione.

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

The canonical SMILES for 2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]butylamino]ethyl]benzo[de]isoquinoline-1,3-dione is CC(CCNCCN1C(=O)c2cccc3cccc(c23)C1=O)N(C)CCN1C(=O)c2cccc3cccc(c23)C1=O.

What is the InChIKey of 2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]butylamino]ethyl]benzo[de]isoquinoline-1,3-dione?

The InChIKey is OPYSGAWBQYSAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N4O4/c1-21(35(2)19-20-37-32(40)26-13-5-9-23-10-6-14-27(29(23)26)33(37)41)15-16-34-17-18-36-30(38)24-11-3-7-22-8-4-12-25(28(22)24)31(36)39/h3-14,21,34H,15-20H2,1-2H3.

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

2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]butylamino]ethyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 548.64 g/mol, XLogP of 4.19, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]butylamino]ethyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 71175485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).