2-[4-[4-(4-aminobutylamino)butylamino]butylamino]-N-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]acetamide

C30H47N7O3 — CID 171347578

About 2-[4-[4-(4-aminobutylamino)butylamino]butylamino]-N-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]acetamide

2-[4-[4-(4-aminobutylamino)butylamino]butylamino]-N-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]acetamide (PubChem CID 171347578) has the molecular formula C30H47N7O3 and a molecular weight of 553.75 g/mol. Its IUPAC name is 2-[4-[4-(4-aminobutylamino)butylamino]butylamino]-N-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[4-(4-aminobutylamino)butylamino]butylamino]-N-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]acetamide
• PubChem CID: 171347578
• Molecular Formula: C30H47N7O3
• Molecular Weight: 553.75 g/mol
• Exact Mass: 553.37
• IUPAC Name: 2-[4-[4-(4-aminobutylamino)butylamino]butylamino]-N-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]acetamide
• SMILES: CN(C)CCN1C(=O)c2cccc3cc(NC(=O)CNCCCCNCCCCNCCCCN)cc(c23)C1=O
• InChI: InChI=1S/C30H47N7O3/c1-36(2)18-19-37-29(39)25-11-9-10-23-20-24(21-26(28(23)25)30(37)40)35-27(38)22-34-17-8-7-16-33-15-6-5-14-32-13-4-3-12-31/h9-11,20-21,32-34H,3-8,12-19,22,31H2,1-2H3,(H,35,38)
• InChIKey: KOEZMFRLRSGMDL-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 131.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.75
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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-[4-[4-(4-aminobutylamino)butylamino]butylamino]-N-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]acetamide?

The IUPAC name of 2-[4-[4-(4-aminobutylamino)butylamino]butylamino]-N-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]acetamide (CID 171347578) is 2-[4-[4-(4-aminobutylamino)butylamino]butylamino]-N-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]acetamide.

What is the SMILES notation for 2-[4-[4-(4-aminobutylamino)butylamino]butylamino]-N-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]acetamide?

The canonical SMILES for 2-[4-[4-(4-aminobutylamino)butylamino]butylamino]-N-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]acetamide is CN(C)CCN1C(=O)c2cccc3cc(NC(=O)CNCCCCNCCCCNCCCCN)cc(c23)C1=O.

What is the InChIKey of 2-[4-[4-(4-aminobutylamino)butylamino]butylamino]-N-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]acetamide?

The InChIKey is KOEZMFRLRSGMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47N7O3/c1-36(2)18-19-37-29(39)25-11-9-10-23-20-24(21-26(28(23)25)30(37)40)35-27(38)22-34-17-8-7-16-33-15-6-5-14-32-13-4-3-12-31/h9-11,20-21,32-34H,3-8,12-19,22,31H2,1-2H3,(H,35,38).

What are the key properties of 2-[4-[4-(4-aminobutylamino)butylamino]butylamino]-N-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]acetamide?

2-[4-[4-(4-aminobutylamino)butylamino]butylamino]-N-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]acetamide has a molecular weight of 553.75 g/mol, XLogP of 2.00, 20 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(4-aminobutylamino)butylamino]butylamino]-N-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]acetamide is sourced from PubChem (CID 171347578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).