2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]propyl-methylamino]ethyl]-4-methylbenzo[de]isoquinoline-1,3-dione;ethane;propane

C38H45N3O5 — CID 143501203

About 2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]propyl-methylamino]ethyl]-4-methylbenzo[de]isoquinoline-1,3-dione;ethane;propane

2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]propyl-methylamino]ethyl]-4-methylbenzo[de]isoquinoline-1,3-dione;ethane;propane (PubChem CID 143501203) has the molecular formula C38H45N3O5 and a molecular weight of 623.79 g/mol. Its IUPAC name is 2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]propyl-methylamino]ethyl]-4-methylbenzo[de]isoquinoline-1,3-dione;ethane;propane.

Molecular Properties

• Compound Name: 2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]propyl-methylamino]ethyl]-4-methylbenzo[de]isoquinoline-1,3-dione;ethane;propane
• PubChem CID: 143501203
• Molecular Formula: C38H45N3O5
• Molecular Weight: 623.79 g/mol
• Exact Mass: 623.34
• IUPAC Name: 2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]propyl-methylamino]ethyl]-4-methylbenzo[de]isoquinoline-1,3-dione;ethane;propane
• SMILES: CC.CCC.Cc1ccc2cccc3c2c1C(=O)N(CCN(C)CCCOCCN1C(=O)c2cccc4cccc(c24)C1=O)C3=O
• InChI: InChI=1S/C33H31N3O5.C3H8.C2H6/c1-21-13-14-23-9-5-12-26-29(23)27(21)33(40)35(32(26)39)17-16-34(2)15-6-19-41-20-18-36-30(37)24-10-3-7-22-8-4-11-25(28(22)24)31(36)38;1-3-2;1-2/h3-5,7-14H,6,15-20H2,1-2H3;3H2,1-2H3;1-2H3
• InChIKey: CLAQWAYMIIHJMS-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 87.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.79
LogP ≤ 5	6.97
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-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]propyl-methylamino]ethyl]-4-methylbenzo[de]isoquinoline-1,3-dione;ethane;propane?

The IUPAC name of 2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]propyl-methylamino]ethyl]-4-methylbenzo[de]isoquinoline-1,3-dione;ethane;propane (CID 143501203) is 2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]propyl-methylamino]ethyl]-4-methylbenzo[de]isoquinoline-1,3-dione;ethane;propane.

What is the SMILES notation for 2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]propyl-methylamino]ethyl]-4-methylbenzo[de]isoquinoline-1,3-dione;ethane;propane?

The canonical SMILES for 2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]propyl-methylamino]ethyl]-4-methylbenzo[de]isoquinoline-1,3-dione;ethane;propane is CC.CCC.Cc1ccc2cccc3c2c1C(=O)N(CCN(C)CCCOCCN1C(=O)c2cccc4cccc(c24)C1=O)C3=O.

What is the InChIKey of 2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]propyl-methylamino]ethyl]-4-methylbenzo[de]isoquinoline-1,3-dione;ethane;propane?

The InChIKey is CLAQWAYMIIHJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O5.C3H8.C2H6/c1-21-13-14-23-9-5-12-26-29(23)27(21)33(40)35(32(26)39)17-16-34(2)15-6-19-41-20-18-36-30(37)24-10-3-7-22-8-4-11-25(28(22)24)31(36)38;1-3-2;1-2/h3-5,7-14H,6,15-20H2,1-2H3;3H2,1-2H3;1-2H3.

What are the key properties of 2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]propyl-methylamino]ethyl]-4-methylbenzo[de]isoquinoline-1,3-dione;ethane;propane?

2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]propyl-methylamino]ethyl]-4-methylbenzo[de]isoquinoline-1,3-dione;ethane;propane has a molecular weight of 623.79 g/mol, XLogP of 6.97, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]propyl-methylamino]ethyl]-4-methylbenzo[de]isoquinoline-1,3-dione;ethane;propane is sourced from PubChem (CID 143501203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).