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  3. HIT221058948
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HIT221058948
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HIT221058948
  • HIT ID:HIT221058948
  • Cas No:
  • 常用名:2-(5-{3,3-dimethyl-5-sulfo-1-[5-({[4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl}carbamoyl)pentyl]indol-2-ylidene}penta-1,3-dien-1-yl)-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate
    常用名:2-(5-{3,3-dimethyl-5-sulfo-1-[5-({[4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl}carbamoyl)pentyl]indol-2-ylidene}penta-1,3-dien-1-yl)-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate
  • IUPAC:2-(5-{3,3-dimethyl-5-sulfo-1-[5-({[4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl}carbamoyl)pentyl]-2,3-dihydro-1H-indol-2-ylidene}penta-1,3-dien-1-yl)-3,3-dimethyl-1-(3-sulfopropyl)-3H-indol-1-ium-5-sulfonate
    IUPAC:2-(5-{3,3-dimethyl-5-sulfo-1-[5-({[4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl}carbamoyl)pentyl]-2,3-dihydro-1H-indol-2-ylidene}penta-1,3-dien-1-yl)-3,3-dimethyl-1-(3-sulfopropyl)-3H-indol-1-ium-5-sulfonate
  • InChI key:InChIKey=TYHSHKVHPUEYMG-UHFFFAOYSA-N
  • 分子式:C43H49N7O10S3
  • 分子量:920.08
  • 氢键供体数 (HBD):
  • 氢键受体数 (HBA):
  • LogP:
  • SMILES:CC1(C)C(=CC=CC=CC2=[N+](CCCS(O)(=O)=O)c3ccc(cc3C2(C)C)S([O-])(=O)=O)N(CCCCCC(=O)NCc2ccc(cc2)-c2nncnn2)c2ccc(cc12)S(O)(=O)=O
    SMILES:CC1(C)C(=CC=CC=CC2=[N+](CCCS(O)(=O)=O)c3ccc(cc3C2(C)C)S([O-])(=O)=O)N(CCCCCC(=O)NCc2ccc(cc2)-c2nncnn2)c2ccc(cc12)S(O)(=O)=O
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