99638 <common-name>[4-[Bis[3-(carboxymethyl)-4-methoxyphenyl]methylene]-2,5-cyclohexadien-1-ylidene]dimethylammonium</common-name> <description>[4-[Bis[3-(carboxymethyl)-4-methoxyphenyl]methylene]-2,5-cyclohexadien-1-ylidene]dimethylammonium belongs to the diphenylmethanes, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid compound has the formula C27H28NO6 and an average molecular weight of 461.51 g/mol.</description> <cas nil="true"/> <pubchem-id>3017907</pubchem-id> <chemical-formula>C27H28NO6</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">2026-04-05T07:01:50Z</created-at> <updated-at type="dateTime">2026-04-05T07:01:50Z</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>COC1=C(CC(O)=O)C=C(C=C1)C(C1=CC(CC([O-])=O)=C(OC)C=C1)=C1C=CC(C=C1)=[N+](C)C</moldb-smiles> <moldb-formula>C27H28NO6</moldb-formula> <moldb-inchi>InChI=1/C27H27NO6/c1-28(2)22-9-5-17(6-10-22)27(18-7-11-23(33-3)20(13-18)15-25(29)30)19-8-12-24(34-4)21(14-19)16-26(31)32/h5-14H,15-16H2,1-4H3,(H-,29,30,31,32)/p+1</moldb-inchi> <moldb-inchikey>MGMYROMQJFVQNK-UHFFFAOYSA-O</moldb-inchikey> <moldb-average-mass type="decimal">461.514</moldb-average-mass> <moldb-mono-mass type="decimal">462.1916626</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>CHEM095531</chemdb-id> <dsstox-id>DTXSID20988790</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00062515</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>Diphenylmethanes</subklass> <paper-count type="integer">0</paper-count> <sync-id>CED0097056</sync-id> <structure-inchikey>MGMYROMQJFVQNK-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>4000000000000000048002000000000000000000000000000000800000004000000008000000000400000000100000040000000000000000000000000000000000000010000000000000200000000002200000000001000010000000000000000040000100000000400000001000000000200000000000800000000000000000000000400000000000000000000000000100000000000000200000000000000000000000000000040000000c4100000000000008000000000000000000000080000000000000000000000000000004002000004000000000400200000000000000100000000000000040400000000400000000001020000000000000000088</structure-fingerprint> 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