92788 <common-name>2-[[4-[(2,3-Dimethoxypropyl)ethylamino]phenyl]azo]-6-methoxy-3-methylbenzothiazolium chloride</common-name> <description>2-[[4-[(2,3-Dimethoxypropyl)ethylamino]phenyl]azo]-6-methoxy-3-methylbenzothiazolium chloride belongs to the benzothiazoles, a class of organoheterocyclic compounds within the organic compounds. It has the formula C22H29N4O3S and an average molecular weight of 465.01 g/mol.</description> <cas>67326-79-8</cas> <pubchem-id>105409</pubchem-id> <chemical-formula>C22H29N4O3S</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">2026-04-05T01:46:36Z</created-at> <updated-at type="dateTime">2026-04-05T01:46:36Z</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>[Cl-].CCN(CC(COC)OC)C1=CC=C(C=C1)N=NC1=[N+](C)C2=C(S1)C=C(OC)C=C2</moldb-smiles> <moldb-formula>C22H29N4O3S</moldb-formula> <moldb-inchi>InChI=1/C22H29N4O3S.ClH/c1-6-26(14-19(29-5)15-27-3)17-9-7-16(8-10-17)23-24-22-25(2)20-12-11-18(28-4)13-21(20)30-22;/h7-13,19H,6,14-15H2,1-5H3;1H/q+1;/p-1</moldb-inchi> <moldb-inchikey>MRPABYXFRYAUII-UHFFFAOYSA-M</moldb-inchikey> <moldb-average-mass type="decimal">465.01</moldb-average-mass> <moldb-mono-mass type="decimal">429.1960368</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>CHEM088681</chemdb-id> <dsstox-id>DTXSID80886824</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00054270</susdat-id> <iupac nil="true"/> <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>Benzothiazoles</klass> <subklass nil="true"/> <paper-count type="integer">0</paper-count> <sync-id>CED0126284</sync-id> <structure-inchikey>MRPABYXFRYAUII-UHFFFAOYSA-M</structure-inchikey> <structure-fingerprint>40040000000000000000800040000204000000002000080000200002000000000000000002000000200001000000000000000000008000000001000000040000000000000000000000000000000000000000000050001100000204000000000000040000000000000040000000104400000000001800000080000000000400000000010040000408808000000000000000000000000000004000000000000000000000004000200001000000080000000000000000000000000000000000000080000000000100000000000000000000000081000000000000000200000000400000000000000002082040000100010000000000000008000000000000200000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle>ï¾­Þ�������������������� ���€�� ����ÿ��`�������`�������(�������`�������`�������`������� ������`������� ������`������@(������@h�������@h�������@(������@h�������@h��������(�������(������@(������`*��������`������@(������@(������@(������@h�������@(�������(�������`������@h�������@h����������������������������� � ��� ��h�� h� �h���h���h��� ��(��� ��h������h���h���h���h���h��� �����h���h���h���h���h�B��������� ������������������������</structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:34:46Z</structure-indexed-at> </compound>