(4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate

C29H21N7O7 — CID 153299799

About (4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate

(4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate (PubChem CID 153299799) has the molecular formula C29H21N7O7 and a molecular weight of 579.53 g/mol. Its IUPAC name is (4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate.

Molecular Properties

• Compound Name: (4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
• PubChem CID: 153299799
• Molecular Formula: C29H21N7O7
• Molecular Weight: 579.53 g/mol
• Exact Mass: 579.15
• IUPAC Name: (4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
• SMILES: CCOc1nc2cccc(C(=O)OCc3no[n+]([O-])c3C#N)c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
• InChI: InChI=1S/C29H21N7O7/c1-2-40-28-31-22-9-5-8-21(27(37)41-16-23-24(14-30)36(39)43-33-23)25(22)35(28)15-17-10-12-18(13-11-17)19-6-3-4-7-20(19)26-32-29(38)42-34-26/h3-13H,2,15-16H2,1H3,(H,32,34,38)
• InChIKey: JSISISORFLSACY-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 189.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.53
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?

The IUPAC name of (4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate (CID 153299799) is (4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate.

What is the SMILES notation for (4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?

The canonical SMILES for (4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate is CCOc1nc2cccc(C(=O)OCc3no[n+]([O-])c3C#N)c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1.

What is the InChIKey of (4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?

The InChIKey is JSISISORFLSACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N7O7/c1-2-40-28-31-22-9-5-8-21(27(37)41-16-23-24(14-30)36(39)43-33-23)25(22)35(28)15-17-10-12-18(13-11-17)19-6-3-4-7-20(19)26-32-29(38)42-34-26/h3-13H,2,15-16H2,1H3,(H,32,34,38).

What are the key properties of (4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?

(4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate has a molecular weight of 579.53 g/mol, XLogP of 3.34, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate is sourced from PubChem (CID 153299799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).