13506 <common-name>1-Propanaminium, N,N,N-trimethyl-3-[(1-oxo-2-propenyl)amino]-, chloride</common-name> <description nil="true"/> <cas>45021-77-0</cas> <pubchem-id nil="true"/> <chemical-formula>C9H19ClN2O</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">2016-05-19T03:54:54Z</created-at> <updated-at type="dateTime">2026-04-05T17:09:38Z</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>Cl.C[N+](C)(C)CCCN=C([O-])C=C</moldb-smiles> <moldb-formula>C9H19ClN2O</moldb-formula> <moldb-inchi>InChI=1S/C9H18N2O.ClH/c1-5-9(12)10-7-6-8-11(2,3)4;/h5H,1,6-8H2,2-4H3;1H</moldb-inchi> <moldb-inchikey>OEIXGLMQZVLOQX-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">206.71</moldb-average-mass> <moldb-mono-mass type="decimal">206.1185909</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>CHEM012401</chemdb-id> <dsstox-id>DTXSID20885891</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00078326</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>35.42</moldb-polar-surface-area> <moldb-refractivity>73.88040000000001</moldb-refractivity> <moldb-polarizability>20.37371813679745</moldb-polarizability> <moldb-rotatable-bond-count>5</moldb-rotatable-bond-count> <moldb-acceptor-count>2</moldb-acceptor-count> <moldb-donor-count>0</moldb-donor-count> <moldb-pka-strongest-acidic>5.2715261172906525</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>7.120293100899362</moldb-pka-strongest-basic> <moldb-physiological-charge>1</moldb-physiological-charge> <moldb-number-of-rings>0</moldb-number-of-rings> <moldb-alogps-logp>-2.88</moldb-alogps-logp> <moldb-alogps-logs>-4.18</moldb-alogps-logs> <moldb-alogps-solubility>1.48e-02 g/l</moldb-alogps-solubility> </compound>