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HIT218671984
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HIT218671984
  • HIT ID:HIT218671984
  • Cas No:
  • Common Name:6-(2-carboxy-4-{[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamoyl}phenyl)-1,2,2,10,10,11-hexamethyl-4-(sulfomethyl)-8-(sulfonatomethyl)-13-oxa-1,11-diazapentacen-1-ium
    Common Name:6-(2-carboxy-4-{[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamoyl}phenyl)-1,2,2,10,10,11-hexamethyl-4-(sulfomethyl)-8-(sulfonatomethyl)-13-oxa-1,11-diazapentacen-1-ium
  • IUPAC:6-(2-carboxy-4-{[5-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)pentyl]carbamoyl}phenyl)-1,2,2,10,10,11-hexamethyl-8-(sulfomethyl)-4-(sulfonatomethyl)-2,10-dihydro-1H-13-oxa-1,11-diazapentacen-11-ium
    IUPAC:6-(2-carboxy-4-{[5-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)pentyl]carbamoyl}phenyl)-1,2,2,10,10,11-hexamethyl-8-(sulfomethyl)-4-(sulfonatomethyl)-2,10-dihydro-1H-13-oxa-1,11-diazapentacen-11-ium
  • InChI key:JRPOWWMISXSZMJ-UHFFFAOYSA-N
  • Molecular Formula:C44H46N4O12S2
  • Molecular Weight:886.99
  • Hydrogen Bond Donor (HBD):
  • Hydrogen Bond Acceptor (HBA):
  • LogP:
  • SMILES:CN1c2cc3Oc4cc5=[N+](C)C(C)(C)C=C(CS(O)(=O)=O)c5cc4=C(c3cc2C(CS([O-])(=O)=O)=CC1(C)C)c1ccc(cc1C(O)=O)C(=O)NCCCCCN1C(=O)C=CC1=O
    SMILES:CN1c2cc3Oc4cc5=[N+](C)C(C)(C)C=C(CS(O)(=O)=O)c5cc4=C(c3cc2C(CS([O-])(=O)=O)=CC1(C)C)c1ccc(cc1C(O)=O)C(=O)NCCCCCN1C(=O)C=CC1=O
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