6-chloro-2-[2-[3-[2-(6-chloro-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl)ethylamino]propylamino]ethyl]benzo[de]isoquinoline-1,3-dione

C31H28Cl2N4O4 — CID 146995038

About 6-chloro-2-[2-[3-[2-(6-chloro-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl)ethylamino]propylamino]ethyl]benzo[de]isoquinoline-1,3-dione

6-chloro-2-[2-[3-[2-(6-chloro-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl)ethylamino]propylamino]ethyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 146995038) has the molecular formula C31H28Cl2N4O4 and a molecular weight of 591.50 g/mol. Its IUPAC name is 6-chloro-2-[2-[3-[2-(6-chloro-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl)ethylamino]propylamino]ethyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 6-chloro-2-[2-[3-[2-(6-chloro-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl)ethylamino]propylamino]ethyl]benzo[de]isoquinoline-1,3-dione
• PubChem CID: 146995038
• Molecular Formula: C31H28Cl2N4O4
• Molecular Weight: 591.50 g/mol
• Exact Mass: 590.15
• IUPAC Name: 6-chloro-2-[2-[3-[2-(6-chloro-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl)ethylamino]propylamino]ethyl]benzo[de]isoquinoline-1,3-dione
• SMILES: O=C1c2cccc3c(Cl)ccc(c23)C(=O)N1CCNCCCNCCN1C(=O)c2ccc(Cl)c3cccc(c23)C1O
• InChI: InChI=1S/C31H28Cl2N4O4/c32-24-10-8-22-26-18(24)4-1-6-20(26)28(38)36(30(22)40)16-14-34-12-3-13-35-15-17-37-29(39)21-7-2-5-19-25(33)11-9-23(27(19)21)31(37)41/h1-2,4-11,28,34-35,38H,3,12-17H2
• InChIKey: AQXSMQGNBPFPPB-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 101.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.50
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
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 6-chloro-2-[2-[3-[2-(6-chloro-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl)ethylamino]propylamino]ethyl]benzo[de]isoquinoline-1,3-dione?

The IUPAC name of 6-chloro-2-[2-[3-[2-(6-chloro-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl)ethylamino]propylamino]ethyl]benzo[de]isoquinoline-1,3-dione (CID 146995038) is 6-chloro-2-[2-[3-[2-(6-chloro-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl)ethylamino]propylamino]ethyl]benzo[de]isoquinoline-1,3-dione.

What is the SMILES notation for 6-chloro-2-[2-[3-[2-(6-chloro-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl)ethylamino]propylamino]ethyl]benzo[de]isoquinoline-1,3-dione?

The canonical SMILES for 6-chloro-2-[2-[3-[2-(6-chloro-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl)ethylamino]propylamino]ethyl]benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3c(Cl)ccc(c23)C(=O)N1CCNCCCNCCN1C(=O)c2ccc(Cl)c3cccc(c23)C1O.

What is the InChIKey of 6-chloro-2-[2-[3-[2-(6-chloro-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl)ethylamino]propylamino]ethyl]benzo[de]isoquinoline-1,3-dione?

The InChIKey is AQXSMQGNBPFPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28Cl2N4O4/c32-24-10-8-22-26-18(24)4-1-6-20(26)28(38)36(30(22)40)16-14-34-12-3-13-35-15-17-37-29(39)21-7-2-5-19-25(33)11-9-23(27(19)21)31(37)41/h1-2,4-11,28,34-35,38H,3,12-17H2.

What are the key properties of 6-chloro-2-[2-[3-[2-(6-chloro-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl)ethylamino]propylamino]ethyl]benzo[de]isoquinoline-1,3-dione?

6-chloro-2-[2-[3-[2-(6-chloro-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl)ethylamino]propylamino]ethyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 591.50 g/mol, XLogP of 4.61, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-2-[2-[3-[2-(6-chloro-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl)ethylamino]propylamino]ethyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 146995038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).