23346 <common-name>Doxacurium chloride</common-name> <description nil="true"/> <cas>106819-53-8</cas> <pubchem-id nil="true"/> <chemical-formula>C56H78N2O16</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">2016-05-25T18:25:13Z</created-at> <updated-at type="dateTime">2026-05-14T16:58:07Z</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>DB01135</drugbank-id> <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>COC1=CC(CC2C3=C(CC[N+]2(C)CCCOC(=O)CCC(=O)OCCC[N+]2(C)CCC4=C(C2CC2=CC(OC)=C(OC)C(OC)=C2)C(OC)=C(OC)C(OC)=C4)C=C(OC)C(OC)=C3OC)=CC(OC)=C1OC</moldb-smiles> <moldb-formula>C56H78N2O16</moldb-formula> <moldb-inchi>InChI=1S/C56H78N2O16/c1-57(23-19-37-33-45(65-7)53(69-11)55(71-13)49(37)39(57)27-35-29-41(61-3)51(67-9)42(30-35)62-4)21-15-25-73-47(59)17-18-48(60)74-26-16-22-58(2)24-20-38-34-46(66-8)54(70-12)56(72-14)50(38)40(58)28-36-31-43(63-5)52(68-10)44(32-36)64-6/h29-34,39-40H,15-28H2,1-14H3/q+2</moldb-inchi> <moldb-inchikey>GBLRQXKSCRCLBZ-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">1035.2223</moldb-average-mass> <moldb-mono-mass type="decimal">1034.535134458</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>-2.5</logp> <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>CHEM022241</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00121538</susdat-id> <iupac>6,7,8-trimethoxy-2-methyl-2-(3-{[4-oxo-4-(3-{6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl}propoxy)butanoyl]oxy}propyl)-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium</iupac> <moldb-polar-surface-area>163.36</moldb-polar-surface-area> <moldb-refractivity>302.1498</moldb-refractivity> <moldb-polarizability>113.06346991732062</moldb-polarizability> <moldb-rotatable-bond-count>29</moldb-rotatable-bond-count> <moldb-acceptor-count>14</moldb-acceptor-count> <moldb-donor-count>0</moldb-donor-count> <moldb-pka-strongest-acidic>18.405165974807876</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-4.127683187574672</moldb-pka-strongest-basic> <moldb-physiological-charge>2</moldb-physiological-charge> <moldb-number-of-rings>6</moldb-number-of-rings> <moldb-alogps-logp>3.44</moldb-alogps-logp> <moldb-alogps-logs>-7.09</moldb-alogps-logs> <moldb-alogps-solubility>9.02e-05 g/l</moldb-alogps-solubility> </compound>