346513 <common-name>3-[3-methyl-2-[(e,3e)-3-[1-methyl-3-(3-sulfopropyl)-5-(trifluoromethyl)benzimidazol-2-ylidene]prop-1-enyl]-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonic acid</common-name> <description>3-[3-methyl-2-[(e,3e)-3-[1-methyl-3-(3-sulfopropyl)-5-(trifluoromethyl)benzimidazol-2-ylidene]prop-1-enyl]-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonic acid has the chemical formula C27H29F6N4O6S2+. With an average molecular weight of 683.70 g/mol, 3-[3-methyl-2-[(e,3e)-3-[1-methyl-3-(3-sulfopropyl)-5-(trifluoromethyl)benzimidazol-2-ylidene]prop-1-enyl]-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonic acid is a heavy molecule.</description> <cas nil="true"/> <pubchem-id>76852249</pubchem-id> <chemical-formula>C27H29F6N4O6S2+</chemical-formula> <weight>683.7</weight> <appearance nil="true"/> <melting-point nil="true"/> <boiling-point nil="true"/> <density nil="true"/> <solubility nil="true"/> <specific-gravity nil="true"/> <flash-point nil="true"/> <vapour-pressure nil="true"/> <route-of-exposure nil="true"/> <target nil="true"/> <mechanism-of-toxicity nil="true"/> <metabolism nil="true"/> <toxicity nil="true"/> <lethaldose nil="true"/> <carcinogenicity nil="true"/> <use-source nil="true"/> <min-risk-level nil="true"/> <health-effects nil="true"/> <symptoms nil="true"/> <treatment nil="true"/> <created-at type="dateTime">2026-08-31T09:59:36Z</created-at> <updated-at type="dateTime">2026-08-31T09:59:36Z</updated-at> <interacting-proteins nil="true"/> <wikipedia nil="true"/> <uniprot-id nil="true"/> <kegg-compound-id nil="true"/> <omim-id nil="true"/> <chebi-id nil="true"/> <biocyc-id nil="true"/> <ctd-id nil="true"/> <stitch-id nil="true"/> <drugbank-id nil="true"/> <pdb-id nil="true"/> <actor-id nil="true"/> <organism nil="true"/> <export type="boolean">true</export> <metabolizing-proteins nil="true"/> <transporting-proteins nil="true"/> <moldb-smiles>CN1C2=C(C=C(C=C2)C(F)(F)F)N(C1=CC=CC3=[N+](C4=C(N3CCCS(=O)(=O)O)C=C(C=C4)C(F)(F)F)C)CCCS(=O)(=O)O</moldb-smiles> <moldb-formula>C27H29F6N4O6S2+</moldb-formula> <moldb-inchi>InChI=1S/C27H28F6N4O6S2/c1-34-20-10-8-18(26(28,29)30)16-22(20)36(12-4-14-44(38,39)40)24(34)6-3-7-25-35(2)21-11-9-19(27(31,32)33)17-23(21)37(25)13-5-15-45(41,42)43/h3,6-11,16-17H,4-5,12-15H2,1-2H3,(H-,38,39,40,41,42,43)/p+1</moldb-inchi> <moldb-inchikey>HMDBMTOGXUNXIX-UHFFFAOYSA-O</moldb-inchikey> <moldb-average-mass type="decimal" nil="true"/> <moldb-mono-mass type="decimal">683.143271</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>4.5</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id nil="true"/> <structure-image-file-name nil="true"/> <structure-image-content-type nil="true"/> <structure-image-file-size type="integer" nil="true"/> <structure-image-updated-at type="dateTime" nil="true"/> <biodb-id nil="true"/> <synthesis-reference nil="true"/> <structure-image-caption nil="true"/> <chemdb-id>CHEM342406</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id nil="true"/> <iupac>3-[3-methyl-2-[(e,3e)-3-[1-methyl-3-(3-sulfopropyl)-5-(trifluoromethyl)benzimidazol-2-ylidene]prop-1-enyl]-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonic acid</iupac> <moldb-polar-surface-area nil="true"/> <moldb-refractivity nil="true"/> <moldb-polarizability nil="true"/> <moldb-rotatable-bond-count nil="true"/> <moldb-acceptor-count nil="true"/> <moldb-donor-count nil="true"/> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic nil="true"/> <moldb-physiological-charge nil="true"/> <moldb-number-of-rings nil="true"/> <moldb-alogps-logp nil="true"/> <moldb-alogps-logs nil="true"/> <moldb-alogps-solubility nil="true"/> <kingdom>Organic compounds</kingdom> <superklass>Organoheterocyclic compounds</superklass> <klass>Benzimidazoles</klass> <subklass nil="true"/> <paper-count type="integer" nil="true"/> <sync-id>CED0296866</sync-id> <structure-inchikey>HMDBMTOGXUNXIX-UHFFFAOYSA-O</structure-inchikey> 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