84404 <common-name>1-(3-Sulphonatopropyl)quinolinium</common-name> <description>1-(3-Sulphonatopropyl)quinolinium belongs to the quinolines and derivatives, a class of organoheterocyclic compounds within the organic compounds. It has the chemical formula C12H14NO3S and an average molecular weight of 251.30 g/mol.</description> <cas nil="true"/> <pubchem-id>78459</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">2026-04-04T19:56:37Z</created-at> <updated-at type="dateTime">2026-04-04T19:56:37Z</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=CC2=CC=CC=C12</moldb-smiles> <moldb-formula>C12H14NO3S</moldb-formula> <moldb-inchi>InChI=1/C12H13NO3S/c14-17(15,16)10-4-9-13-8-3-6-11-5-1-2-7-12(11)13/h1-3,5-8H,4,9-10H2</moldb-inchi> <moldb-inchikey>CBTVLEZOOQHSOC-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>CHEM080297</chemdb-id> <dsstox-id>DTXSID20197082</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00044330</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>Quinolines and derivatives</klass> <subklass nil="true"/> <paper-count type="integer">0</paper-count> <sync-id>CED0156679</sync-id> <structure-inchikey>CBTVLEZOOQHSOC-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>20000000000000800000000000000000000000000000000000000000020000000000000000000005020000000000000000000000000001000040000000000000000000000100000000000002000020000000000000001001000000000000000000000000000000000000000000000000000000080000000100001000000000000000000001800000000000000000000000000100000000000000000000000000040000000000000000080000000000000000000000080000000000000020000000000000000000000000000000000002000000000000080200000000000000000000000001000040000000010000000000000000000000002040000000</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">2026-09-19T04:29:38Z</structure-indexed-at> </compound>