Acetic acid;1-[3-[2-(4-hydroxy-3-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-2-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]benzimidazol-1-ium-5-carboxylic acid

C₄₃H₄₀F₃N₄O₈+ — CID 135712454

About Acetic acid;1-[3-[2-(4-hydroxy-3-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-2-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]benzimidazol-1-ium-5-carboxylic acid

Acetic acid;1-[3-[2-(4-hydroxy-3-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-2-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]benzimidazol-1-ium-5-carboxylic acid (PubChem CID 135712454) has the molecular formula C₄₃H₄₀F₃N₄O₈+ and a molecular weight of 797.81 g/mol. Its IUPAC name is acetic acid;1-[3-[2-(4-hydroxy-3-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-2-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]benzimidazol-1-ium-5-carboxylic acid.

Molecular Properties

• Compound Name: Acetic acid;1-[3-[2-(4-hydroxy-3-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-2-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]benzimidazol-1-ium-5-carboxylic acid
• PubChem CID: 135712454
• Molecular Formula: C₄₃H₄₀F₃N₄O₈+
• Molecular Weight: 797.81 g/mol
• Exact Mass: 797.28
• IUPAC Name: acetic acid;1-[3-[2-(4-hydroxy-3-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-2-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]benzimidazol-1-ium-5-carboxylic acid
• SMILES: CC(=O)O.COc1ccc(Cn2c(-c3ccc(OC)cc3)[n+](CCCn3c(-c4ccc(O)c(OC)c4)nc4cc(C(F)(F)F)ccc43)c3ccc(C(=O)O)cc32)cc1
• InChI: InChI=1S/C41H35F3N4O6.C2H4O2/c1-52-30-12-5-25(6-13-30)24-48-35-21-28(40(50)51)9-16-34(35)47(39(48)26-7-14-31(53-2)15-8-26)20-4-19-46-33-17-11-29(41(42,43)44)23-32(33)45-38(46)27-10-18-36(49)37(22-27)54-3;1-2(3)4/h5-18,21-23H,4,19-20,24H2,1-3H3,(H-,45,49,50,51);1H3,(H,3,4)/p+1
• InChIKey: ZAVGJXVUOMOWAE-UHFFFAOYSA-O
• XLogP: 8.29
• TPSA: 149.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.81
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Acetic acid;1-[3-[2-(4-hydroxy-3-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-2-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]benzimidazol-1-ium-5-carboxylic acid?

The IUPAC name of Acetic acid;1-[3-[2-(4-hydroxy-3-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-2-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]benzimidazol-1-ium-5-carboxylic acid (CID 135712454) is acetic acid;1-[3-[2-(4-hydroxy-3-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-2-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]benzimidazol-1-ium-5-carboxylic acid.

What is the SMILES notation for Acetic acid;1-[3-[2-(4-hydroxy-3-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-2-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]benzimidazol-1-ium-5-carboxylic acid?

The canonical SMILES for Acetic acid;1-[3-[2-(4-hydroxy-3-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-2-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]benzimidazol-1-ium-5-carboxylic acid is CC(=O)O.COc1ccc(Cn2c(-c3ccc(OC)cc3)[n+](CCCn3c(-c4ccc(O)c(OC)c4)nc4cc(C(F)(F)F)ccc43)c3ccc(C(=O)O)cc32)cc1.

What is the InChIKey of Acetic acid;1-[3-[2-(4-hydroxy-3-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-2-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]benzimidazol-1-ium-5-carboxylic acid?

The InChIKey is ZAVGJXVUOMOWAE-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H35F3N4O6.C2H4O2/c1-52-30-12-5-25(6-13-30)24-48-35-21-28(40(50)51)9-16-34(35)47(39(48)26-7-14-31(53-2)15-8-26)20-4-19-46-33-17-11-29(41(42,43)44)23-32(33)45-38(46)27-10-18-36(49)37(22-27)54-3;1-2(3)4/h5-18,21-23H,4,19-20,24H2,1-3H3,(H-,45,49,50,51);1H3,(H,3,4)/p+1.

What are the key properties of Acetic acid;1-[3-[2-(4-hydroxy-3-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-2-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]benzimidazol-1-ium-5-carboxylic acid?

Acetic acid;1-[3-[2-(4-hydroxy-3-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-2-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]benzimidazol-1-ium-5-carboxylic acid has a molecular weight of 797.81 g/mol, XLogP of 8.29, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for Acetic acid;1-[3-[2-(4-hydroxy-3-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-2-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]benzimidazol-1-ium-5-carboxylic acid is sourced from PubChem (CID 135712454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135712454 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.