3-[[5-[3-chloro-4-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid;methyl 3-[[5-[3-chloro-4-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate

C55H70Cl2F6N6O8Si2+2 — CID 158991067

About 3-[[5-[3-chloro-4-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid;methyl 3-[[5-[3-chloro-4-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate

3-[[5-[3-chloro-4-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid;methyl 3-[[5-[3-chloro-4-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate (PubChem CID 158991067) has the molecular formula C55H70Cl2F6N6O8Si2+2 and a molecular weight of 1184.26 g/mol. Its IUPAC name is 3-[[5-[3-chloro-4-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid;methyl 3-[[5-[3-chloro-4-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: 3-[[5-[3-chloro-4-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid;methyl 3-[[5-[3-chloro-4-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate
• PubChem CID: 158991067
• Molecular Formula: C55H70Cl2F6N6O8Si2+2
• Molecular Weight: 1184.26 g/mol
• Exact Mass: 1182.41
• IUPAC Name: 3-[[5-[3-chloro-4-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid;methyl 3-[[5-[3-chloro-4-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate
• SMILES: COC(=O)C(C)(C)COc1cc(C)c(-c2ccc(-c3[nH]c(C(F)(F)F)c[n+]3COCC[Si](C)(C)C)c(Cl)c2)cn1.Cc1cc(OCC(C)(C)C(=O)O)ncc1-c1ccc(-c2[nH]c(C(F)(F)F)c[n+]2COCC[Si](C)(C)C)c(Cl)c1
• InChI: InChI=1S/C28H35ClF3N3O4Si.C27H33ClF3N3O4Si/c1-18-12-24(39-16-27(2,3)26(36)37-4)33-14-21(18)19-8-9-20(22(29)13-19)25-34-23(28(30,31)32)15-35(25)17-38-10-11-40(5,6)7;1-17-11-23(38-15-26(2,3)25(35)36)32-13-20(17)18-7-8-19(21(28)12-18)24-33-22(27(29,30)31)14-34(24)16-37-9-10-39(4,5)6/h8-9,12-15H,10-11,16-17H2,1-7H3;7-8,11-14H,9-10,15-16H2,1-6H3,(H,35,36)/p+2
• InChIKey: DQPSDLFKFZEKFI-UHFFFAOYSA-P
• XLogP: 13.72
• TPSA: 165.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1184.26
LogP ≤ 5	13.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[3-chloro-4-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid;methyl 3-[[5-[3-chloro-4-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate?

The IUPAC name of 3-[[5-[3-chloro-4-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid;methyl 3-[[5-[3-chloro-4-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate (CID 158991067) is 3-[[5-[3-chloro-4-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid;methyl 3-[[5-[3-chloro-4-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate.

What is the SMILES notation for 3-[[5-[3-chloro-4-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid;methyl 3-[[5-[3-chloro-4-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate?

The canonical SMILES for 3-[[5-[3-chloro-4-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid;methyl 3-[[5-[3-chloro-4-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate is COC(=O)C(C)(C)COc1cc(C)c(-c2ccc(-c3[nH]c(C(F)(F)F)c[n+]3COCC[Si](C)(C)C)c(Cl)c2)cn1.Cc1cc(OCC(C)(C)C(=O)O)ncc1-c1ccc(-c2[nH]c(C(F)(F)F)c[n+]2COCC[Si](C)(C)C)c(Cl)c1.

What is the InChIKey of 3-[[5-[3-chloro-4-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid;methyl 3-[[5-[3-chloro-4-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate?

The InChIKey is DQPSDLFKFZEKFI-UHFFFAOYSA-P. The full InChI is InChI=1S/C28H35ClF3N3O4Si.C27H33ClF3N3O4Si/c1-18-12-24(39-16-27(2,3)26(36)37-4)33-14-21(18)19-8-9-20(22(29)13-19)25-34-23(28(30,31)32)15-35(25)17-38-10-11-40(5,6)7;1-17-11-23(38-15-26(2,3)25(35)36)32-13-20(17)18-7-8-19(21(28)12-18)24-33-22(27(29,30)31)14-34(24)16-37-9-10-39(4,5)6/h8-9,12-15H,10-11,16-17H2,1-7H3;7-8,11-14H,9-10,15-16H2,1-6H3,(H,35,36)/p+2.

What are the key properties of 3-[[5-[3-chloro-4-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid;methyl 3-[[5-[3-chloro-4-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate?

3-[[5-[3-chloro-4-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid;methyl 3-[[5-[3-chloro-4-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate has a molecular weight of 1184.26 g/mol, XLogP of 13.72, 22 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[3-chloro-4-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid;methyl 3-[[5-[3-chloro-4-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate is sourced from PubChem (CID 158991067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).