20213 <common-name>3,3'-Diethylthiacarbocyanine iodide</common-name> <description nil="true"/> <cas>905-97-5</cas> <pubchem-id nil="true"/> <chemical-formula>C21H21IN2S2</chemical-formula> <weight nil="true"/> <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">2016-05-22T05:49:29Z</created-at> <updated-at type="dateTime">2016-11-09T01:15:56Z</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>[I-].CCN1C(SC2=CC=CC=C12)=CC=CC1=[N+](CC)C2=CC=CC=C2S1</moldb-smiles> <moldb-formula>C21H21IN2S2</moldb-formula> <moldb-inchi>InChI=1S/C21H21N2S2.HI/c1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21;/h5-15H,3-4H2,1-2H3;1H/q+1;/p-1</moldb-inchi> <moldb-inchikey>VZBILKJHDPEENF-UHFFFAOYSA-M</moldb-inchikey> <moldb-average-mass type="decimal">492.44</moldb-average-mass> <moldb-mono-mass type="decimal">492.01909</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <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>CHEM019108</chemdb-id> <dsstox-id>DTXSID2046591</dsstox-id> <toxcast-id>46591</toxcast-id> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id nil="true"/> <iupac>3-ethyl-2-[3-(3-ethyl-2,3-dihydro-1,3-benzothiazol-2-ylidene)prop-1-en-1-yl]-1,3-benzothiazol-3-ium iodide</iupac> </compound>