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  3. HIT219649578
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HIT219649578
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HIT219649578
  • HIT ID:HIT219649578
  • Cas No:442912-55-2
  • 常用名:2-[5-(3-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dien-1-yl]-3-ethyl-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-6-sulfonate
    常用名:2-[5-(3-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dien-1-yl]-3-ethyl-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-6-sulfonate
  • IUPAC:2-[5-(3-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-1,1-dimethyl-6,8-disulfo-1H,2H,3H-benzo[e]indol-2-ylidene)penta-1,3-dien-1-yl]-3-ethyl-1,1-dimethyl-8-sulfo-1H-benzo[e]indol-3-ium-6-sulfonate
    IUPAC:2-[5-(3-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-1,1-dimethyl-6,8-disulfo-1H,2H,3H-benzo[e]indol-2-ylidene)penta-1,3-dien-1-yl]-3-ethyl-1,1-dimethyl-8-sulfo-1H-benzo[e]indol-3-ium-6-sulfonate
  • InChI key:InChIKey=DOMDXTIMIZCSNC-UHFFFAOYSA-N
  • 分子式:C45H47N3O16S4
  • 分子量:1014.12
  • 氢键供体数 (HBD):
  • 氢键受体数 (HBA):
  • LogP:
  • SMILES:CC[N+]1=C(C=CC=CC=C2N(CCCCCC(=O)ON3C(=O)CCC3=O)c3ccc4c(cc(cc4c3C2(C)C)S(O)(=O)=O)S(O)(=O)=O)C(C)(C)c2c1ccc1c(cc(cc21)S(O)(=O)=O)S([O-])(=O)=O
    SMILES:CC[N+]1=C(C=CC=CC=C2N(CCCCCC(=O)ON3C(=O)CCC3=O)c3ccc4c(cc(cc4c3C2(C)C)S(O)(=O)=O)S(O)(=O)=O)C(C)(C)c2c1ccc1c(cc(cc21)S(O)(=O)=O)S([O-])(=O)=O
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