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  3. HIT221058938
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HIT221058938
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HIT221058938
  • HIT ID:HIT221058938
  • Cas No:
  • 常用名:2-{3-[1-(5-{[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamoyl}pentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-en-1-yl}-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonate
    常用名:2-{3-[1-(5-{[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamoyl}pentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-en-1-yl}-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonate
  • IUPAC:2-{3-[1-(5-{[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]carbamoyl}pentyl)-3,3-dimethyl-5-sulfo-2,3-dihydro-1H-indol-2-ylidene]prop-1-en-1-yl}-1-ethyl-3,3-dimethyl-3H-indol-1-ium-5-sulfonate
    IUPAC:2-{3-[1-(5-{[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]carbamoyl}pentyl)-3,3-dimethyl-5-sulfo-2,3-dihydro-1H-indol-2-ylidene]prop-1-en-1-yl}-1-ethyl-3,3-dimethyl-3H-indol-1-ium-5-sulfonate
  • InChI key:InChIKey=UBMGLQQVDUHGLY-UHFFFAOYSA-N
  • 分子式:C37H44N4O9S2
  • 分子量:752.9
  • 氢键供体数 (HBD):
  • 氢键受体数 (HBA):
  • LogP:
  • SMILES:CC[N+]1=C(C=CC=C2N(CCCCCC(=O)NCCN3C(=O)C=CC3=O)c3ccc(cc3C2(C)C)S(O)(=O)=O)C(C)(C)c2cc(ccc12)S([O-])(=O)=O
    SMILES:CC[N+]1=C(C=CC=C2N(CCCCCC(=O)NCCN3C(=O)C=CC3=O)c3ccc(cc3C2(C)C)S(O)(=O)=O)C(C)(C)c2cc(ccc12)S([O-])(=O)=O
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