16187 <common-name>1-Propanaminium, 3-[[2-cyano-3-[4-(diethylamino)phenyl]-1-oxo-2-propenyl]oxy]-N-[2-[[2-cyano-3-[4-(diethylamino)phenyl]-1-oxo-2-propenyl]oxy]ethyl]-N,N-dimethyl-, chloride</common-name> <description nil="true"/> <cas>78181-99-4</cas> <pubchem-id>6441373</pubchem-id> <chemical-formula>C35H46N5O4</chemical-formula> <weight>636.2</weight> <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">2016-05-19T04:43:05Z</created-at> <updated-at type="dateTime">2026-04-17T19:10:56Z</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>[H]\C(=C(\C#N)C(=O)OCCC[N+](C)(C)CCOC(=O)C(\C#N)=C(/[H])C1=CC=C(C=C1)N(CC)CC)C1=CC=C(C=C1)N(CC)CC</moldb-smiles> <moldb-formula>C35H46N5O4</moldb-formula> <moldb-inchi>InChI=1S/C35H46N5O4/c1-7-38(8-2)32-16-12-28(13-17-32)24-30(26-36)34(41)43-22-11-20-40(5,6)21-23-44-35(42)31(27-37)25-29-14-18-33(19-15-29)39(9-3)10-4/h12-19,24-25H,7-11,20-23H2,1-6H3/q+1/b30-24+,31-25+</moldb-inchi> <moldb-inchikey>LOIBKNKBFZKAQY-AMLXCYGQSA-N</moldb-inchikey> <moldb-average-mass type="decimal">600.783</moldb-average-mass> <moldb-mono-mass type="decimal">600.354431401</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>4945549</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>CHEM015082</chemdb-id> <dsstox-id>DTXSID30888535</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin>REACH</stoff-ident-origin> <stoff-ident-id>SI00008462</stoff-ident-id> <susdat-id>NS00001709</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>106.66</moldb-polar-surface-area> <moldb-refractivity>190.44590000000005</moldb-refractivity> <moldb-polarizability>70.31806940681777</moldb-polarizability> <moldb-rotatable-bond-count>19</moldb-rotatable-bond-count> <moldb-acceptor-count>6</moldb-acceptor-count> <moldb-donor-count>0</moldb-donor-count> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic>5.608139376761355</moldb-pka-strongest-basic> <moldb-physiological-charge>1</moldb-physiological-charge> <moldb-number-of-rings>2</moldb-number-of-rings> <moldb-alogps-logp>1.73</moldb-alogps-logp> <moldb-alogps-logs>-5.95</moldb-alogps-logs> <moldb-alogps-solubility>7.11e-04 g/l</moldb-alogps-solubility> </compound>