2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;2-hydroxyethyl(trimethyl)azanium

C30H33N5O6 — CID 135565150

About 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;2-hydroxyethyl(trimethyl)azanium

2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;2-hydroxyethyl(trimethyl)azanium (PubChem CID 135565150) has the molecular formula C30H33N5O6 and a molecular weight of 559.62 g/mol. Its IUPAC name is 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;2-hydroxyethyl(trimethyl)azanium.

Molecular Properties

• Compound Name: 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;2-hydroxyethyl(trimethyl)azanium
• PubChem CID: 135565150
• Molecular Formula: C30H33N5O6
• Molecular Weight: 559.62 g/mol
• Exact Mass: 559.24
• IUPAC Name: 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;2-hydroxyethyl(trimethyl)azanium
• SMILES: CCOc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1.C[N+](C)(C)CCO
• InChI: InChI=1S/C25H20N4O5.C5H14NO/c1-2-33-24-26-20-9-5-8-19(23(30)31)21(20)29(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-27-25(32)34-28-22;1-6(2,3)4-5-7/h3-13H,2,14H2,1H3,(H,30,31)(H,27,28,32);7H,4-5H2,1-3H3/q;+1/p-1
• InChIKey: RGPFEJSMFMFCIT-UHFFFAOYSA-M
• XLogP: 2.54
• TPSA: 146.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.62
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;2-hydroxyethyl(trimethyl)azanium?

The IUPAC name of 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;2-hydroxyethyl(trimethyl)azanium (CID 135565150) is 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;2-hydroxyethyl(trimethyl)azanium.

What is the SMILES notation for 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;2-hydroxyethyl(trimethyl)azanium?

The canonical SMILES for 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;2-hydroxyethyl(trimethyl)azanium is CCOc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1.C[N+](C)(C)CCO.

What is the InChIKey of 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;2-hydroxyethyl(trimethyl)azanium?

The InChIKey is RGPFEJSMFMFCIT-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H20N4O5.C5H14NO/c1-2-33-24-26-20-9-5-8-19(23(30)31)21(20)29(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-27-25(32)34-28-22;1-6(2,3)4-5-7/h3-13H,2,14H2,1H3,(H,30,31)(H,27,28,32);7H,4-5H2,1-3H3/q;+1/p-1.

What are the key properties of 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;2-hydroxyethyl(trimethyl)azanium?

2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;2-hydroxyethyl(trimethyl)azanium has a molecular weight of 559.62 g/mol, XLogP of 2.54, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;2-hydroxyethyl(trimethyl)azanium is sourced from PubChem (CID 135565150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).