3-[(2E)-2-[(E)-3-[5-fluoro-1-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate

C25H23F7N4O3S — CID 59968266

About 3-[(2E)-2-[(E)-3-[5-fluoro-1-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate

3-[(2E)-2-[(E)-3-[5-fluoro-1-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate (PubChem CID 59968266) has the molecular formula C25H23F7N4O3S and a molecular weight of 592.54 g/mol. Its IUPAC name is 3-[(2E)-2-[(E)-3-[5-fluoro-1-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[(2E)-2-[(E)-3-[5-fluoro-1-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate
• PubChem CID: 59968266
• Molecular Formula: C25H23F7N4O3S
• Molecular Weight: 592.54 g/mol
• Exact Mass: 592.14
• IUPAC Name: 3-[(2E)-2-[(E)-3-[5-fluoro-1-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate
• SMILES: CN1/C(=C\C=C\c2n(CC(F)(F)F)c3cc(F)ccc3[n+]2C)N(CCCS(=O)(=O)[O-])c2cc(C(F)(F)F)ccc21
• InChI: InChI=1S/C25H23F7N4O3S/c1-33-18-9-7-16(25(30,31)32)13-20(18)35(11-4-12-40(37,38)39)22(33)5-3-6-23-34(2)19-10-8-17(26)14-21(19)36(23)15-24(27,28)29/h3,5-10,13-14H,4,11-12,15H2,1-2H3
• InChIKey: QPIGBNBMHJLYHI-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 72.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.54
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(E)-3-[5-fluoro-1-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate?

The IUPAC name of 3-[(2E)-2-[(E)-3-[5-fluoro-1-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate (CID 59968266) is 3-[(2E)-2-[(E)-3-[5-fluoro-1-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[(2E)-2-[(E)-3-[5-fluoro-1-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate?

The canonical SMILES for 3-[(2E)-2-[(E)-3-[5-fluoro-1-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate is CN1/C(=C\C=C\c2n(CC(F)(F)F)c3cc(F)ccc3[n+]2C)N(CCCS(=O)(=O)[O-])c2cc(C(F)(F)F)ccc21.

What is the InChIKey of 3-[(2E)-2-[(E)-3-[5-fluoro-1-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate?

The InChIKey is QPIGBNBMHJLYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F7N4O3S/c1-33-18-9-7-16(25(30,31)32)13-20(18)35(11-4-12-40(37,38)39)22(33)5-3-6-23-34(2)19-10-8-17(26)14-21(19)36(23)15-24(27,28)29/h3,5-10,13-14H,4,11-12,15H2,1-2H3.

What are the key properties of 3-[(2E)-2-[(E)-3-[5-fluoro-1-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate?

3-[(2E)-2-[(E)-3-[5-fluoro-1-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate has a molecular weight of 592.54 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E)-2-[(E)-3-[5-fluoro-1-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate is sourced from PubChem (CID 59968266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).