[4-[[1-[(2R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[3-[2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazol-1-yl]propyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] acetate bromide

C35H33BrF6N6O4 — CID 173309128

About [4-[[1-[(2R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[3-[2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazol-1-yl]propyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] acetate bromide

[4-[[1-[(2R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[3-[2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazol-1-yl]propyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] acetate bromide (PubChem CID 173309128) has the molecular formula C35H33BrF6N6O4 and a molecular weight of 795.58 g/mol. Its IUPAC name is [4-[[1-[(2R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[3-[2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazol-1-yl]propyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] acetate bromide.

Molecular Properties

• Compound Name: [4-[[1-[(2R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[3-[2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazol-1-yl]propyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] acetate bromide
• PubChem CID: 173309128
• Molecular Formula: C35H33BrF6N6O4
• Molecular Weight: 795.58 g/mol
• Exact Mass: 794.17
• IUPAC Name: [4-[[1-[(2R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[3-[2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazol-1-yl]propyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] acetate bromide
• SMILES: CC(=O)Oc1c(C)cc(C[n+]2cnn(C[C@@](O)(Cn3cnc(C=Cc4ccc(OCC(F)(F)C(F)F)cc4)n3)c3ccc(F)cc3F)c2)cc1C.[Br-]
• InChI: InChI=1S/C35H33F6N6O4.BrH/c1-22-12-26(13-23(2)32(22)51-24(3)48)15-45-20-43-47(21-45)17-34(49,29-10-7-27(36)14-30(29)37)16-46-19-42-31(44-46)11-6-25-4-8-28(9-5-25)50-18-35(40,41)33(38)39;/h4-14,19-21,33,49H,15-18H2,1-3H3;1H/q+1;/p-1/t34-;/m0./s1
• InChIKey: HICNEMXSZGLFOE-GXUZKUJRSA-M
• XLogP: 2.67
• TPSA: 108.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	795.58
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[1-[(2R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[3-[2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazol-1-yl]propyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] acetate bromide?

The IUPAC name of [4-[[1-[(2R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[3-[2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazol-1-yl]propyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] acetate bromide (CID 173309128) is [4-[[1-[(2R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[3-[2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazol-1-yl]propyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] acetate bromide.

What is the SMILES notation for [4-[[1-[(2R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[3-[2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazol-1-yl]propyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] acetate bromide?

The canonical SMILES for [4-[[1-[(2R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[3-[2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazol-1-yl]propyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] acetate bromide is CC(=O)Oc1c(C)cc(C[n+]2cnn(C[C@@](O)(Cn3cnc(C=Cc4ccc(OCC(F)(F)C(F)F)cc4)n3)c3ccc(F)cc3F)c2)cc1C.[Br-].

What is the InChIKey of [4-[[1-[(2R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[3-[2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazol-1-yl]propyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] acetate bromide?

The InChIKey is HICNEMXSZGLFOE-GXUZKUJRSA-M. The full InChI is InChI=1S/C35H33F6N6O4.BrH/c1-22-12-26(13-23(2)32(22)51-24(3)48)15-45-20-43-47(21-45)17-34(49,29-10-7-27(36)14-30(29)37)16-46-19-42-31(44-46)11-6-25-4-8-28(9-5-25)50-18-35(40,41)33(38)39;/h4-14,19-21,33,49H,15-18H2,1-3H3;1H/q+1;/p-1/t34-;/m0./s1.

What are the key properties of [4-[[1-[(2R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[3-[2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazol-1-yl]propyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] acetate bromide?

[4-[[1-[(2R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[3-[2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazol-1-yl]propyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] acetate bromide has a molecular weight of 795.58 g/mol, XLogP of 2.67, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[1-[(2R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[3-[2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazol-1-yl]propyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] acetate bromide is sourced from PubChem (CID 173309128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).