3-[(2E)-5-chloro-2-[(2E,4E)-5-[1-[2-(methanesulfonamido)-2-oxoethyl]-3-methylbenzo[f]benzimidazol-3-ium-2-yl]penta-2,4-dienylidene]-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate

C32H31ClF3N5O6S2 — CID 59937667

About 3-[(2E)-5-chloro-2-[(2E,4E)-5-[1-[2-(methanesulfonamido)-2-oxoethyl]-3-methylbenzo[f]benzimidazol-3-ium-2-yl]penta-2,4-dienylidene]-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate

3-[(2E)-5-chloro-2-[(2E,4E)-5-[1-[2-(methanesulfonamido)-2-oxoethyl]-3-methylbenzo[f]benzimidazol-3-ium-2-yl]penta-2,4-dienylidene]-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate (PubChem CID 59937667) has the molecular formula C32H31ClF3N5O6S2 and a molecular weight of 738.21 g/mol. Its IUPAC name is 3-[(2E)-5-chloro-2-[(2E,4E)-5-[1-[2-(methanesulfonamido)-2-oxoethyl]-3-methylbenzo[f]benzimidazol-3-ium-2-yl]penta-2,4-dienylidene]-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[(2E)-5-chloro-2-[(2E,4E)-5-[1-[2-(methanesulfonamido)-2-oxoethyl]-3-methylbenzo[f]benzimidazol-3-ium-2-yl]penta-2,4-dienylidene]-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate
• PubChem CID: 59937667
• Molecular Formula: C32H31ClF3N5O6S2
• Molecular Weight: 738.21 g/mol
• Exact Mass: 737.14
• IUPAC Name: 3-[(2E)-5-chloro-2-[(2E,4E)-5-[1-[2-(methanesulfonamido)-2-oxoethyl]-3-methylbenzo[f]benzimidazol-3-ium-2-yl]penta-2,4-dienylidene]-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate
• SMILES: CN1/C(=C\C=C\C=C\c2n(CC(=O)NS(C)(=O)=O)c3cc4ccccc4cc3[n+]2C)N(CCCS(=O)(=O)[O-])c2cc(C(F)(F)F)c(Cl)cc21
• InChI: InChI=1S/C32H31ClF3N5O6S2/c1-38-25-16-21-10-7-8-11-22(21)17-27(25)41(20-29(42)37-48(3,43)44)31(38)13-6-4-5-12-30-39(2)26-19-24(33)23(32(34,35)36)18-28(26)40(30)14-9-15-49(45,46)47/h4-8,10-13,16-19H,9,14-15,20H2,1-3H3,(H-,37,42,45,46,47)
• InChIKey: TUJUQSUPOATGIP-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 135.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	738.21
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', '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)-5-chloro-2-[(2E,4E)-5-[1-[2-(methanesulfonamido)-2-oxoethyl]-3-methylbenzo[f]benzimidazol-3-ium-2-yl]penta-2,4-dienylidene]-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate?

The IUPAC name of 3-[(2E)-5-chloro-2-[(2E,4E)-5-[1-[2-(methanesulfonamido)-2-oxoethyl]-3-methylbenzo[f]benzimidazol-3-ium-2-yl]penta-2,4-dienylidene]-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate (CID 59937667) is 3-[(2E)-5-chloro-2-[(2E,4E)-5-[1-[2-(methanesulfonamido)-2-oxoethyl]-3-methylbenzo[f]benzimidazol-3-ium-2-yl]penta-2,4-dienylidene]-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[(2E)-5-chloro-2-[(2E,4E)-5-[1-[2-(methanesulfonamido)-2-oxoethyl]-3-methylbenzo[f]benzimidazol-3-ium-2-yl]penta-2,4-dienylidene]-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate?

The canonical SMILES for 3-[(2E)-5-chloro-2-[(2E,4E)-5-[1-[2-(methanesulfonamido)-2-oxoethyl]-3-methylbenzo[f]benzimidazol-3-ium-2-yl]penta-2,4-dienylidene]-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate is CN1/C(=C\C=C\C=C\c2n(CC(=O)NS(C)(=O)=O)c3cc4ccccc4cc3[n+]2C)N(CCCS(=O)(=O)[O-])c2cc(C(F)(F)F)c(Cl)cc21.

What is the InChIKey of 3-[(2E)-5-chloro-2-[(2E,4E)-5-[1-[2-(methanesulfonamido)-2-oxoethyl]-3-methylbenzo[f]benzimidazol-3-ium-2-yl]penta-2,4-dienylidene]-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate?

The InChIKey is TUJUQSUPOATGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClF3N5O6S2/c1-38-25-16-21-10-7-8-11-22(21)17-27(25)41(20-29(42)37-48(3,43)44)31(38)13-6-4-5-12-30-39(2)26-19-24(33)23(32(34,35)36)18-28(26)40(30)14-9-15-49(45,46)47/h4-8,10-13,16-19H,9,14-15,20H2,1-3H3,(H-,37,42,45,46,47).

What are the key properties of 3-[(2E)-5-chloro-2-[(2E,4E)-5-[1-[2-(methanesulfonamido)-2-oxoethyl]-3-methylbenzo[f]benzimidazol-3-ium-2-yl]penta-2,4-dienylidene]-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate?

3-[(2E)-5-chloro-2-[(2E,4E)-5-[1-[2-(methanesulfonamido)-2-oxoethyl]-3-methylbenzo[f]benzimidazol-3-ium-2-yl]penta-2,4-dienylidene]-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate has a molecular weight of 738.21 g/mol, XLogP of 4.67, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E)-5-chloro-2-[(2E,4E)-5-[1-[2-(methanesulfonamido)-2-oxoethyl]-3-methylbenzo[f]benzimidazol-3-ium-2-yl]penta-2,4-dienylidene]-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate is sourced from PubChem (CID 59937667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).