90456 <common-name>2-(3-Sulphopropyl)isoquinolinium hydroxide</common-name> <description>2-(3-Sulphopropyl)isoquinolinium hydroxide belongs to the isoquinolines and derivatives, a class of organoheterocyclic compounds within the organic compounds. This compound has the chemical formula C12H14NO3S and an average molecular weight of 251.30 g/mol.</description> <cas nil="true"/> <pubchem-id>21116064</pubchem-id> <chemical-formula>C12H14NO3S</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">2026-04-05T00:18:28Z</created-at> <updated-at type="dateTime">2026-04-05T00:18:28Z</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>[O-]S(=O)(=O)CCC[N+]1=CC=C2C=CC=CC2=C1</moldb-smiles> <moldb-formula>C12H14NO3S</moldb-formula> <moldb-inchi>InChI=1/C12H13NO3S.H2O/c14-17(15,16)9-3-7-13-8-6-11-4-1-2-5-12(11)10-13;/h1-2,4-6,8,10H,3,7,9H2;1H2</moldb-inchi> <moldb-inchikey>ZMEIEJHEHPRCGT-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">251.3</moldb-average-mass> <moldb-mono-mass type="decimal">252.0694393</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>CHEM086349</chemdb-id> <dsstox-id>DTXSID7065916</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00051549</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>Isoquinolines and derivatives</klass> <subklass nil="true"/> <paper-count type="integer">0</paper-count> <sync-id>CED0113039</sync-id> <structure-inchikey>TZOTUGCLLXKSEG-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>800000000000000000040100000000000000000000000000002000000000000004020000000000000000000000000001000040000000000000000000000000000200000002000020000000000000001003000000000000000000000400001000000000000000000000000000000000000000001000000000000000000001800000000000000000000000000100000000000000000000000000040000000000000000080000000800000000000000080000000000000000000000000000000000000000000000000000000000000000080200000000000000000000000001000040000000010000000000000000000000000040000000</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�B�������� ���� �� ����������</structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:33:15Z</structure-indexed-at> </compound>