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

C37H40N4O4 — CID 143238228

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

2-[2-[[2-[[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]methyl]-2-methylhexyl]amino]ethyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 143238228) has the molecular formula C37H40N4O4 and a molecular weight of 604.75 g/mol. Its IUPAC name is 2-[2-[[2-[[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]methyl]-2-methylhexyl]amino]ethyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-[[2-[[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]methyl]-2-methylhexyl]amino]ethyl]benzo[de]isoquinoline-1,3-dione
• PubChem CID: 143238228
• Molecular Formula: C37H40N4O4
• Molecular Weight: 604.75 g/mol
• Exact Mass: 604.30
• IUPAC Name: 2-[2-[[2-[[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]methyl]-2-methylhexyl]amino]ethyl]benzo[de]isoquinoline-1,3-dione
• SMILES: CCCCC(C)(CNCCN1C(=O)c2cccc3cccc(c23)C1=O)CN(C)CCN1C(=O)c2cccc3cccc(c23)C1=O
• InChI: InChI=1S/C37H40N4O4/c1-4-5-18-37(2,23-38-19-20-40-33(42)27-14-6-10-25-11-7-15-28(31(25)27)34(40)43)24-39(3)21-22-41-35(44)29-16-8-12-26-13-9-17-30(32(26)29)36(41)45/h6-17,38H,4-5,18-24H2,1-3H3
• InChIKey: NAGHZNRIBCVLJE-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.75
LogP ≤ 5	5.60
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-[[2-[[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]methyl]-2-methylhexyl]amino]ethyl]benzo[de]isoquinoline-1,3-dione?

The IUPAC name of 2-[2-[[2-[[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]methyl]-2-methylhexyl]amino]ethyl]benzo[de]isoquinoline-1,3-dione (CID 143238228) is 2-[2-[[2-[[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]methyl]-2-methylhexyl]amino]ethyl]benzo[de]isoquinoline-1,3-dione.

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

The canonical SMILES for 2-[2-[[2-[[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]methyl]-2-methylhexyl]amino]ethyl]benzo[de]isoquinoline-1,3-dione is CCCCC(C)(CNCCN1C(=O)c2cccc3cccc(c23)C1=O)CN(C)CCN1C(=O)c2cccc3cccc(c23)C1=O.

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

The InChIKey is NAGHZNRIBCVLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N4O4/c1-4-5-18-37(2,23-38-19-20-40-33(42)27-14-6-10-25-11-7-15-28(31(25)27)34(40)43)24-39(3)21-22-41-35(44)29-16-8-12-26-13-9-17-30(32(26)29)36(41)45/h6-17,38H,4-5,18-24H2,1-3H3.

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

2-[2-[[2-[[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]methyl]-2-methylhexyl]amino]ethyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 604.75 g/mol, XLogP of 5.60, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]methyl]-2-methylhexyl]amino]ethyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 143238228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).