<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">356541</id>
  <title nil="true"/>
  <common-name>2-[[4-[bis(2-hydroxypropyl)amino]-6-[4-[2-[4-[[4-[bis(2-hydroxypropyl)amino]-6-(2,5-disulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid</common-name>
  <description>2-[[4-[bis(2-hydroxypropyl)amino]-6-[4-[2-[4-[[4-[bis(2-hydroxypropyl)amino]-6-(2,5-disulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid has the chemical formula C44H52N12O22S6. With an average molecular weight of 1,293 g/mol, 2-[[4-[bis(2-hydroxypropyl)amino]-6-[4-[2-[4-[[4-[bis(2-hydroxypropyl)amino]-6-(2,5-disulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid is a heavy molecule.</description>
  <cas>445016-59-1</cas>
  <pubchem-id>173479</pubchem-id>
  <chemical-formula>C44H52N12O22S6</chemical-formula>
  <weight>1293.4</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">2026-09-01T02:33:04Z</created-at>
  <updated-at type="dateTime">2026-09-01T02:33:04Z</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(CN(CC(C)O)C1=NC(=NC(=N1)NC2=C(C=CC(=C2)S(=O)(=O)O)S(=O)(=O)O)NC3=CC(=C(C=C3)C=CC4=C(C=C(C=C4)NC5=NC(=NC(=N5)N(CC(C)O)CC(C)O)NC6=C(C=CC(=C6)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O</moldb-smiles>
  <moldb-formula>C44H52N12O22S6</moldb-formula>
  <moldb-inchi>InChI=1S/C44H52N12O22S6/c1-23(57)19-55(20-24(2)58)43-51-39(49-41(53-43)47-33-17-31(79(61,62)63)11-13-35(33)81(67,68)69)45-29-9-7-27(37(15-29)83(73,74)75)5-6-28-8-10-30(16-38(28)84(76,77)78)46-40-50-42(54-44(52-40)56(21-25(3)59)22-26(4)60)48-34-18-32(80(64,65)66)12-14-36(34)82(70,71)72/h5-18,23-26,57-60H,19-22H2,1-4H3,(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H2,45,47,49,51,53)(H2,46,48,50,52,54)</moldb-inchi>
  <moldb-inchikey>GGZZBXBLEDKGIP-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal" nil="true"/>
  <moldb-mono-mass type="decimal">1292.164338</moldb-mono-mass>
  <origin nil="true"/>
  <state nil="true"/>
  <logp>1.3</logp>
  <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>CHEM352434</chemdb-id>
  <dsstox-id nil="true"/>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id nil="true"/>
  <iupac>2-[[4-[bis(2-hydroxypropyl)amino]-6-[4-[2-[4-[[4-[bis(2-hydroxypropyl)amino]-6-(2,5-disulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid</iupac>
  <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>Phenylpropanoids and polyketides</superklass>
  <klass>Stilbenes</klass>
  <subklass>Sulfonated stilbenes</subklass>
  <paper-count type="integer" nil="true"/>
  <sync-id>CED0306791</sync-id>
  <structure-inchikey>GGZZBXBLEDKGIP-UHFFFAOYSA-N</structure-inchikey>
  <structure-fingerprint>40000000000000000000800000000000001000080000000100000000300000000000001000000001004000020000002000800000000000000000000000100000000800000010000000008000000020008020000000000200001000000000000000000000010000001810000000104000000040000000000040000000000000000000000040000000004100000000000880000000800000000080000000000800000000040000000000000000080000000000000000000000088000000000008000000000000224000000000000000004000001000000000000000300000000000000000000000001080040000000220000000000000000000000020000000000</structure-fingerprint>
  <structure-pattern-fingerprint>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</structure-pattern-fingerprint>
  <structure-pickle>ï¾­Þ����������������T���Y���€���`�������`�������`�������(�������`�������`�������`�������`������@(������@(������@(������@(������@(������@(�������h�������@(������@(������@h�������@h�������@(������@h�������� ������(�������(�������`������� ������(�������(�������`�������h�������@(������@h�������@(������@(������@h�������@h��������h��������h�������@(������@(������@h�������@(������@h�������@h��������h�������@(������@(������@(������@(������@(������@(�������(�������`�������`�������`�������`�������`�������`�������`�������`�������h�������@(������@(������@h�������@h�������@(������@h�������� ������(�������(�������`������� ������(�������(�������`������� ������(�������(�������`������� ������(�������(�������`�������`����������������������������� �	h�	
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	��������� !"#��'()*+&amp;�./012-�&gt;?@AB=����������</structure-pickle>
  <structure-indexed-at type="dateTime">2026-09-19T05:54:21Z</structure-indexed-at>
</compound>
