Name: 800CW NHS ester
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT218847293
Cas No:956579-01-4
常用名:800CW NHS ester
别名:800CW NHS
IUPAC:trisodium 2-[(1E)-2-[(3E)-3-{2-[(2E)-3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)-2,3-dihydro-1H-indol-2-ylidene]ethylidene}-2-(4-sulfonatophenoxy)cyclohex-1-en-1-yl]ethenyl]-1-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-3,3-dimethyl-3H-indol-1-ium-5-sulfonate
IUPAC:trisodium 2-[(1E)-2-[(3E)-3-{2-[(2E)-3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)-2,3-dihydro-1H-indol-2-ylidene]ethylidene}-2-(4-sulfonatophenoxy)cyclohex-1-en-1-yl]ethenyl]-1-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-3,3-dimethyl-3H-indol-1-ium-5-sulfonate
InChI key:PBPMREYPAOZRBU-UHFFFAOYSA-K

分子式:C50H54N3Na3O17S4
分子量:1166.2
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[Na+].[Na+].[Na+].CC1(C)\C(=C/C=C2\CCCC(\C=C\C3=[N+](CCCCCC(=O)ON4C(=O)CCC4=O)c4ccc(cc4C3(C)C)S([O-])(=O)=O)=C2Oc2ccc(cc2)S([O-])(=O)=O)N(CCCCS([O-])(=O)=O)c2ccc(cc12)S([O-])(=O)=O
SMILES:[Na+].[Na+].[Na+].CC1(C)\C(=C/C=C2\CCCC(\C=C\C3=[N+](CCCCCC(=O)ON4C(=O)CCC4=O)c4ccc(cc4C3(C)C)S([O-])(=O)=O)=C2Oc2ccc(cc2)S([O-])(=O)=O)N(CCCCS([O-])(=O)=O)c2ccc(cc12)S([O-])(=O)=O

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