46081 <common-name>3-(2,4-bis(4-((5-(4,6-bis(2-aminopropylamino)-1,3,5-triazin-2-ylamino)-4-hydroxy-2,7-disulfonaphthalen-3-yl)azo)phenylamino)-1,3,5-triazin-6-ylamino)propyldiethylammonium</common-name> <description nil="true"/> <cas nil="true"/> <pubchem-id nil="true"/> <chemical-formula>C60H78N27O14S4</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">2016-06-03T12:43:56Z</created-at> <updated-at type="dateTime">2026-03-26T19:47:03Z</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>CCN(CC)CCCN=C1N=C(NC2=CC=C(C=C2)\N=N\C2=C(O)C3=C(C=C(C=C3C=C2S(O)(=O)=O)S(O)(=O)=O)N=C2NC(NC(N2)=NCC(C)N)=NCC(C)N)NC(NC2=CC=C(C=C2)\N=N\C2=C(O)C3=C(C=C(C=C3C=C2S(O)(=O)=O)S(O)(=O)=O)N=C2NC(NC(N2)=NCC(C)[NH3+])=NCC(C)N)=N1</moldb-smiles> <moldb-formula>C60H78N27O14S4</moldb-formula> <moldb-inchi>InChI=1S/C60H77N27O14S4/c1-7-87(8-2)19-9-18-65-52-76-57(70-36-10-14-38(15-11-36)83-85-48-44(104(96,97)98)22-34-20-40(102(90,91)92)24-42(46(34)50(48)88)72-59-78-53(66-26-30(3)61)74-54(79-59)67-27-31(4)62)82-58(77-52)71-37-12-16-39(17-13-37)84-86-49-45(105(99,100)101)23-35-21-41(103(93,94)95)25-43(47(35)51(49)89)73-60-80-55(68-28-32(5)63)75-56(81-60)69-29-33(6)64/h10-17,20-25,30-33,88-89H,7-9,18-19,26-29,61-64H2,1-6H3,(H,90,91,92)(H,93,94,95)(H,96,97,98)(H,99,100,101)(H3,65,70,71,76,77,82)(H3,66,67,72,74,78,79)(H3,68,69,73,75,80,81)/p+1/b85-83+,86-84+</moldb-inchi> <moldb-inchikey>HJNRIUAWUKVWOI-QKERKZKXSA-O</moldb-inchikey> <moldb-average-mass type="decimal">1529.7</moldb-average-mass> <moldb-mono-mass type="decimal">1528.509891416</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>CHEM044976</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin>REACH</stoff-ident-origin> <stoff-ident-id>SI00007043</stoff-ident-id> <susdat-id>NS00001634</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>635.8300000000003</moldb-polar-surface-area> <moldb-refractivity>412.4911000000001</moldb-refractivity> <moldb-polarizability>162.6126625236863</moldb-polarizability> <moldb-rotatable-bond-count>28</moldb-rotatable-bond-count> <moldb-acceptor-count>40</moldb-acceptor-count> <moldb-donor-count>19</moldb-donor-count> <moldb-pka-strongest-acidic>-3.105049293624309</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>9.834961892226794</moldb-pka-strongest-basic> <moldb-physiological-charge>1</moldb-physiological-charge> <moldb-number-of-rings>9</moldb-number-of-rings> <moldb-alogps-logp>-0.16</moldb-alogps-logp> <moldb-alogps-logs>-4.42</moldb-alogps-logs> <moldb-alogps-solubility>5.96e-02 g/l</moldb-alogps-solubility> </compound>