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

C38H42N4O4 — CID 16725978

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

2-[3-[6-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]hexyl-methylamino]propyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 16725978) has the molecular formula C38H42N4O4 and a molecular weight of 618.78 g/mol. Its IUPAC name is 2-[3-[6-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]hexyl-methylamino]propyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 2-[3-[6-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]hexyl-methylamino]propyl]benzo[de]isoquinoline-1,3-dione
• PubChem CID: 16725978
• Molecular Formula: C38H42N4O4
• Molecular Weight: 618.78 g/mol
• Exact Mass: 618.32
• IUPAC Name: 2-[3-[6-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]hexyl-methylamino]propyl]benzo[de]isoquinoline-1,3-dione
• SMILES: CN(CCCCCCN(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O
• InChI: InChI=1S/C38H42N4O4/c1-39(23-11-25-41-35(43)29-17-7-13-27-14-8-18-30(33(27)29)36(41)44)21-5-3-4-6-22-40(2)24-12-26-42-37(45)31-19-9-15-28-16-10-20-32(34(28)31)38(42)46/h7-10,13-20H,3-6,11-12,21-26H2,1-2H3
• InChIKey: XZTMAHIQTUWUBD-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 81.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.78
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
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-[3-[6-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]hexyl-methylamino]propyl]benzo[de]isoquinoline-1,3-dione?

The IUPAC name of 2-[3-[6-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]hexyl-methylamino]propyl]benzo[de]isoquinoline-1,3-dione (CID 16725978) is 2-[3-[6-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]hexyl-methylamino]propyl]benzo[de]isoquinoline-1,3-dione.

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

The canonical SMILES for 2-[3-[6-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]hexyl-methylamino]propyl]benzo[de]isoquinoline-1,3-dione is CN(CCCCCCN(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O.

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

The InChIKey is XZTMAHIQTUWUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N4O4/c1-39(23-11-25-41-35(43)29-17-7-13-27-14-8-18-30(33(27)29)36(41)44)21-5-3-4-6-22-40(2)24-12-26-42-37(45)31-19-9-15-28-16-10-20-32(34(28)31)38(42)46/h7-10,13-20H,3-6,11-12,21-26H2,1-2H3.

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

2-[3-[6-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]hexyl-methylamino]propyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 618.78 g/mol, XLogP of 6.09, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[6-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]hexyl-methylamino]propyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 16725978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).