6-bromo-2-[2-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]ethyl]benzo[de]isoquinoline-1,3-dione

C28H19Br2N3O4 — CID 59769116

About 6-bromo-2-[2-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]ethyl]benzo[de]isoquinoline-1,3-dione

6-bromo-2-[2-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]ethyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 59769116) has the molecular formula C28H19Br2N3O4 and a molecular weight of 621.29 g/mol. Its IUPAC name is 6-bromo-2-[2-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]ethyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 6-bromo-2-[2-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]ethyl]benzo[de]isoquinoline-1,3-dione
• PubChem CID: 59769116
• Molecular Formula: C28H19Br2N3O4
• Molecular Weight: 621.29 g/mol
• Exact Mass: 618.97
• IUPAC Name: 6-bromo-2-[2-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]ethyl]benzo[de]isoquinoline-1,3-dione
• SMILES: O=C1c2cccc3c(Br)ccc(c23)C(=O)N1CCNCCN1C(=O)c2cccc3c(Br)ccc(c23)C1=O
• InChI: InChI=1S/C28H19Br2N3O4/c29-21-9-7-19-23-15(21)3-1-5-17(23)25(34)32(27(19)36)13-11-31-12-14-33-26(35)18-6-2-4-16-22(30)10-8-20(24(16)18)28(33)37/h1-10,31H,11-14H2
• InChIKey: FZSOIVJNDBWIPS-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.29
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 6-bromo-2-[2-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]ethyl]benzo[de]isoquinoline-1,3-dione?

The IUPAC name of 6-bromo-2-[2-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]ethyl]benzo[de]isoquinoline-1,3-dione (CID 59769116) is 6-bromo-2-[2-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]ethyl]benzo[de]isoquinoline-1,3-dione.

What is the SMILES notation for 6-bromo-2-[2-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]ethyl]benzo[de]isoquinoline-1,3-dione?

The canonical SMILES for 6-bromo-2-[2-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]ethyl]benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3c(Br)ccc(c23)C(=O)N1CCNCCN1C(=O)c2cccc3c(Br)ccc(c23)C1=O.

What is the InChIKey of 6-bromo-2-[2-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]ethyl]benzo[de]isoquinoline-1,3-dione?

The InChIKey is FZSOIVJNDBWIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19Br2N3O4/c29-21-9-7-19-23-15(21)3-1-5-17(23)25(34)32(27(19)36)13-11-31-12-14-33-26(35)18-6-2-4-16-22(30)10-8-20(24(16)18)28(33)37/h1-10,31H,11-14H2.

What are the key properties of 6-bromo-2-[2-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]ethyl]benzo[de]isoquinoline-1,3-dione?

6-bromo-2-[2-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]ethyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 621.29 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-[2-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]ethyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 59769116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).