[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate

C26H26N4O6 — CID 3468057

About [1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate

[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate (PubChem CID 3468057) has the molecular formula C26H26N4O6 and a molecular weight of 490.52 g/mol. Its IUPAC name is [1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate.

Molecular Properties

• Compound Name: [1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate
• PubChem CID: 3468057
• Molecular Formula: C26H26N4O6
• Molecular Weight: 490.52 g/mol
• Exact Mass: 490.19
• IUPAC Name: [1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate
• SMILES: CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(CCC[n+]3cc[nH]c3)C2c2cccc([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C26H26N4O6/c1-2-15-36-21-9-7-18(8-10-21)24(31)22-23(19-5-3-6-20(16-19)30(34)35)29(26(33)25(22)32)13-4-12-28-14-11-27-17-28/h3,5-11,14,16-17,23H,2,4,12-13,15H2,1H3,(H,31,32)
• InChIKey: BIDRAILTBIPYGZ-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 132.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.52
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate?

The IUPAC name of [1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate (CID 3468057) is [1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate.

What is the SMILES notation for [1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate?

The canonical SMILES for [1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate is CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(CCC[n+]3cc[nH]c3)C2c2cccc([N+](=O)[O-])c2)cc1.

What is the InChIKey of [1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate?

The InChIKey is BIDRAILTBIPYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O6/c1-2-15-36-21-9-7-18(8-10-21)24(31)22-23(19-5-3-6-20(16-19)30(34)35)29(26(33)25(22)32)13-4-12-28-14-11-27-17-28/h3,5-11,14,16-17,23H,2,4,12-13,15H2,1H3,(H,31,32).

What are the key properties of [1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate?

[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate has a molecular weight of 490.52 g/mol, XLogP of 2.31, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate is sourced from PubChem (CID 3468057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).