10731 <common-name>1,3,5-Triazine-2,4,6-triamine, N,N',N''-tris[4-[(1,4-dimethylpentyl)amino]phenyl]-</common-name> <description nil="true"/> <cas>121246-28-4</cas> <pubchem-id>10985333</pubchem-id> <chemical-formula>C42H63N9</chemical-formula> <weight>694.0</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">2016-05-19T03:08:16Z</created-at> <updated-at type="dateTime">2026-04-16T22:29:00Z</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(C)CCC(C)NC1=CC=C(NC2=NC(NC3=CC=C(NC(C)CCC(C)C)C=C3)=NC(NC3=CC=C(NC(C)CCC(C)C)C=C3)=N2)C=C1</moldb-smiles> <moldb-formula>C42H63N9</moldb-formula> <moldb-inchi>InChI=1S/C42H63N9/c1-28(2)10-13-31(7)43-34-16-22-37(23-17-34)46-40-49-41(47-38-24-18-35(19-25-38)44-32(8)14-11-29(3)4)51-42(50-40)48-39-26-20-36(21-27-39)45-33(9)15-12-30(5)6/h16-33,43-45H,10-15H2,1-9H3,(H3,46,47,48,49,50,51)</moldb-inchi> <moldb-inchikey>BONQQGMOTXODRC-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">694.029</moldb-average-mass> <moldb-mono-mass type="decimal">693.520643065</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>CHEM009626</chemdb-id> <dsstox-id>DTXSID50869664</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00112628</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>110.85</moldb-polar-surface-area> <moldb-refractivity>220.72559999999996</moldb-refractivity> <moldb-polarizability>86.94549362404537</moldb-polarizability> <moldb-rotatable-bond-count>21</moldb-rotatable-bond-count> <moldb-acceptor-count>9</moldb-acceptor-count> <moldb-donor-count>6</moldb-donor-count> <moldb-pka-strongest-acidic>14.007041987550185</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>6.6054020590403795</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>4</moldb-number-of-rings> <moldb-alogps-logp>8.34</moldb-alogps-logp> <moldb-alogps-logs>-5.36</moldb-alogps-logs> <moldb-alogps-solubility>3.01e-03 g/l</moldb-alogps-solubility> </compound>