2-[2-[6-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methylamino]hexyl-propan-2-ylamino]ethyl]benzo[de]isoquinoline-1,3-dione

C36H38N4O4 — CID 58690272

About 2-[2-[6-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methylamino]hexyl-propan-2-ylamino]ethyl]benzo[de]isoquinoline-1,3-dione

2-[2-[6-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methylamino]hexyl-propan-2-ylamino]ethyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 58690272) has the molecular formula C36H38N4O4 and a molecular weight of 590.72 g/mol. Its IUPAC name is 2-[2-[6-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methylamino]hexyl-propan-2-ylamino]ethyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-[6-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methylamino]hexyl-propan-2-ylamino]ethyl]benzo[de]isoquinoline-1,3-dione
• PubChem CID: 58690272
• Molecular Formula: C36H38N4O4
• Molecular Weight: 590.72 g/mol
• Exact Mass: 590.29
• IUPAC Name: 2-[2-[6-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methylamino]hexyl-propan-2-ylamino]ethyl]benzo[de]isoquinoline-1,3-dione
• SMILES: CC(C)N(CCCCCCNCN1C(=O)c2cccc3cccc(c23)C1=O)CCN1C(=O)c2cccc3cccc(c23)C1=O
• InChI: InChI=1S/C36H38N4O4/c1-24(2)38(21-22-39-33(41)27-15-7-11-25-12-8-16-28(31(25)27)34(39)42)20-6-4-3-5-19-37-23-40-35(43)29-17-9-13-26-14-10-18-30(32(26)29)36(40)44/h7-18,24,37H,3-6,19-23H2,1-2H3
• InChIKey: BENSKMRDXSQGQT-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.72
LogP ≤ 5	5.70
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-[6-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methylamino]hexyl-propan-2-ylamino]ethyl]benzo[de]isoquinoline-1,3-dione?

The IUPAC name of 2-[2-[6-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methylamino]hexyl-propan-2-ylamino]ethyl]benzo[de]isoquinoline-1,3-dione (CID 58690272) is 2-[2-[6-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methylamino]hexyl-propan-2-ylamino]ethyl]benzo[de]isoquinoline-1,3-dione.

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

The canonical SMILES for 2-[2-[6-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methylamino]hexyl-propan-2-ylamino]ethyl]benzo[de]isoquinoline-1,3-dione is CC(C)N(CCCCCCNCN1C(=O)c2cccc3cccc(c23)C1=O)CCN1C(=O)c2cccc3cccc(c23)C1=O.

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

The InChIKey is BENSKMRDXSQGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N4O4/c1-24(2)38(21-22-39-33(41)27-15-7-11-25-12-8-16-28(31(25)27)34(39)42)20-6-4-3-5-19-37-23-40-35(43)29-17-9-13-26-14-10-18-30(32(26)29)36(40)44/h7-18,24,37H,3-6,19-23H2,1-2H3.

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

2-[2-[6-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methylamino]hexyl-propan-2-ylamino]ethyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 590.72 g/mol, XLogP of 5.70, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[6-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methylamino]hexyl-propan-2-ylamino]ethyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 58690272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).