2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[3-[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl]acetamide

C31H24N6O9 — CID 58690412

About 2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[3-[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl]acetamide

2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[3-[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl]acetamide (PubChem CID 58690412) has the molecular formula C31H24N6O9 and a molecular weight of 624.57 g/mol. Its IUPAC name is 2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[3-[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl]acetamide.

Molecular Properties

• Compound Name: 2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[3-[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl]acetamide
• PubChem CID: 58690412
• Molecular Formula: C31H24N6O9
• Molecular Weight: 624.57 g/mol
• Exact Mass: 624.16
• IUPAC Name: 2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[3-[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl]acetamide
• SMILES: O=C(CN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O)NCCCNCCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O
• InChI: InChI=1S/C31H24N6O9/c38-25(16-35-29(40)22-7-2-5-18-13-20(37(45)46)15-24(27(18)22)31(35)42)33-9-3-8-32-10-11-34-28(39)21-6-1-4-17-12-19(36(43)44)14-23(26(17)21)30(34)41/h1-2,4-7,12-15,32H,3,8-11,16H2,(H,33,38)
• InChIKey: OSSXVKVYQZSGDP-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 202.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.57
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[3-[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl]acetamide?

The IUPAC name of 2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[3-[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl]acetamide (CID 58690412) is 2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[3-[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl]acetamide.

What is the SMILES notation for 2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[3-[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl]acetamide?

The canonical SMILES for 2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[3-[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl]acetamide is O=C(CN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O)NCCCNCCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O.

What is the InChIKey of 2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[3-[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl]acetamide?

The InChIKey is OSSXVKVYQZSGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N6O9/c38-25(16-35-29(40)22-7-2-5-18-13-20(37(45)46)15-24(27(18)22)31(35)42)33-9-3-8-32-10-11-34-28(39)21-6-1-4-17-12-19(36(43)44)14-23(26(17)21)30(34)41/h1-2,4-7,12-15,32H,3,8-11,16H2,(H,33,38).

What are the key properties of 2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[3-[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl]acetamide?

2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[3-[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl]acetamide has a molecular weight of 624.57 g/mol, XLogP of 2.80, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[3-[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl]acetamide is sourced from PubChem (CID 58690412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).