94655 <common-name>2-(2-Ethoxybut-1-enyl)-3-methyl-5-phenylbenzoxazolium p-toluenesulphonate</common-name> <description>2-(2-Ethoxybut-1-enyl)-3-methyl-5-phenylbenzoxazolium p-toluenesulphonate belongs to the benzenesulfonic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. It is classified within the benzenoids superclass. This compound has the formula C20H22NO2 and an average molecular weight of 479.59 g/mol.</description> <cas>63123-20-6</cas> <pubchem-id>112556</pubchem-id> <chemical-formula>C20H22NO2</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">2026-04-05T02:56:23Z</created-at> <updated-at type="dateTime">2026-04-05T02:56:23Z</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>CC1=CC=C(C=C1)S([O-])(=O)=O.CCOC(CC)=CC1=[N+](C)C2=CC(=CC=C2O1)C1=CC=CC=C1</moldb-smiles> <moldb-formula>C20H22NO2</moldb-formula> <moldb-inchi>InChI=1/C20H22NO2.C7H8O3S/c1-4-17(22-5-2)14-20-21(3)18-13-16(11-12-19(18)23-20)15-9-7-6-8-10-15;1-6-2-4-7(5-3-6)11(8,9)10/h6-14H,4-5H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1</moldb-inchi> <moldb-inchikey>DGWMOZHMDMZOJW-UHFFFAOYSA-M</moldb-inchikey> <moldb-average-mass type="decimal">479.59</moldb-average-mass> <moldb-mono-mass type="decimal">308.1650539</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>CHEM090548</chemdb-id> <dsstox-id>DTXSID0069676</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00056492</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>Benzenoids</superklass> <klass>Benzene and substituted derivatives</klass> <subklass>Benzenesulfonic acids and derivatives</subklass> <paper-count type="integer">0</paper-count> <sync-id>CED0161946</sync-id> <structure-inchikey>DGWMOZHMDMZOJW-UHFFFAOYSA-M</structure-inchikey> <structure-fingerprint>10000000000000000800004000000000010000002000000000000001000000000000002000001000001020000000004000000000000000001010000000000000200000000000000000000000000000022800040000300001000008000000000004000010001100000000000100000a00000000000000000000000000000000000000040000008800000080000000000800000000100000000020000000000000000040000000000000000080000000000800000000000080800000000000000000000000000000800001000000000000000000000002000002200000000000000a00100000000000048000000000080000000000c40000000000000000000</structure-fingerprint> 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