3-[(2E)-2-[(E)-3-[3-(2-aminoethynyl)-1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-5-chloro-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonic acid

C30H33ClF3N6O5S2+ — CID 22895926

About 3-[(2E)-2-[(E)-3-[3-(2-aminoethynyl)-1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-5-chloro-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonic acid

3-[(2E)-2-[(E)-3-[3-(2-aminoethynyl)-1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-5-chloro-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonic acid (PubChem CID 22895926) has the molecular formula C30H33ClF3N6O5S2+ and a molecular weight of 714.21 g/mol. Its IUPAC name is 3-[(2E)-2-[(E)-3-[3-(2-aminoethynyl)-1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-5-chloro-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[(2E)-2-[(E)-3-[3-(2-aminoethynyl)-1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-5-chloro-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonic acid
• PubChem CID: 22895926
• Molecular Formula: C30H33ClF3N6O5S2+
• Molecular Weight: 714.21 g/mol
• Exact Mass: 713.16
• IUPAC Name: 3-[(2E)-2-[(E)-3-[3-(2-aminoethynyl)-1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-5-chloro-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonic acid
• SMILES: CN1/C(=C\C=C\c2n(C#CN)c3cc(S(=O)(=O)N4CCCCC4)ccc3[n+]2C)N(CCCS(=O)(=O)O)c2cc(C(F)(F)F)c(Cl)cc21
• InChI: InChI=1S/C30H32ClF3N6O5S2/c1-36-24-11-10-21(47(44,45)38-13-4-3-5-14-38)18-26(24)40(16-12-35)28(36)8-6-9-29-37(2)25-20-23(31)22(30(32,33)34)19-27(25)39(29)15-7-17-46(41,42)43/h6,8-11,18-20H,3-5,7,13-15,17,35H2,1-2H3/p+1
• InChIKey: IXXOENZAMXCFLP-UHFFFAOYSA-O
• XLogP: 4.13
• TPSA: 133.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	714.21
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(E)-3-[3-(2-aminoethynyl)-1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-5-chloro-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[(2E)-2-[(E)-3-[3-(2-aminoethynyl)-1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-5-chloro-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonic acid (CID 22895926) is 3-[(2E)-2-[(E)-3-[3-(2-aminoethynyl)-1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-5-chloro-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[(2E)-2-[(E)-3-[3-(2-aminoethynyl)-1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-5-chloro-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[(2E)-2-[(E)-3-[3-(2-aminoethynyl)-1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-5-chloro-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonic acid is CN1/C(=C\C=C\c2n(C#CN)c3cc(S(=O)(=O)N4CCCCC4)ccc3[n+]2C)N(CCCS(=O)(=O)O)c2cc(C(F)(F)F)c(Cl)cc21.

What is the InChIKey of 3-[(2E)-2-[(E)-3-[3-(2-aminoethynyl)-1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-5-chloro-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonic acid?

The InChIKey is IXXOENZAMXCFLP-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H32ClF3N6O5S2/c1-36-24-11-10-21(47(44,45)38-13-4-3-5-14-38)18-26(24)40(16-12-35)28(36)8-6-9-29-37(2)25-20-23(31)22(30(32,33)34)19-27(25)39(29)15-7-17-46(41,42)43/h6,8-11,18-20H,3-5,7,13-15,17,35H2,1-2H3/p+1.

What are the key properties of 3-[(2E)-2-[(E)-3-[3-(2-aminoethynyl)-1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-5-chloro-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonic acid?

3-[(2E)-2-[(E)-3-[3-(2-aminoethynyl)-1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-5-chloro-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonic acid has a molecular weight of 714.21 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E)-2-[(E)-3-[3-(2-aminoethynyl)-1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-5-chloro-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 22895926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).