44811 <common-name>ambutonium</common-name> <description nil="true"/> <cas>14007-49-9</cas> <pubchem-id>8277</pubchem-id> <chemical-formula>C20H27N2O</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">2016-06-03T11:11:10Z</created-at> <updated-at type="dateTime">2026-03-27T01:18:09Z</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>CC[N+](C)(C)CCC(C(O)=N)(C1=CC=CC=C1)C1=CC=CC=C1</moldb-smiles> <moldb-formula>C20H27N2O</moldb-formula> <moldb-inchi>InChI=1S/C20H26N2O/c1-4-22(2,3)16-15-20(19(21)23,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14H,4,15-16H2,1-3H3,(H-,21,23)/p+1</moldb-inchi> <moldb-inchikey>KFZMXOLSYABOSE-UHFFFAOYSA-O</moldb-inchikey> <moldb-average-mass type="decimal">311.448</moldb-average-mass> <moldb-mono-mass type="decimal">311.211789918</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>7978</chemspider-id> <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>CHEM043706</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin>Oberacher 2011</stoff-ident-origin> <stoff-ident-id>SI00003357</stoff-ident-id> <susdat-id>NS00007145</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>44.08</moldb-polar-surface-area> <moldb-refractivity>128.70800000000003</moldb-refractivity> <moldb-polarizability>35.95356943735229</moldb-polarizability> <moldb-rotatable-bond-count>7</moldb-rotatable-bond-count> <moldb-acceptor-count>2</moldb-acceptor-count> <moldb-donor-count>2</moldb-donor-count> <moldb-pka-strongest-acidic>-1.6863761845592222</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>13.047503888764103</moldb-pka-strongest-basic> <moldb-physiological-charge>1</moldb-physiological-charge> <moldb-number-of-rings>2</moldb-number-of-rings> <moldb-alogps-logp>-1.06</moldb-alogps-logp> <moldb-alogps-logs>-6.67</moldb-alogps-logs> <moldb-alogps-solubility>7.42e-05 g/l</moldb-alogps-solubility> </compound>