Name: 800CW acid
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT218847294
Cas No:1088919-86-1
常用名:800CW acid
别名:BP-25131
IUPAC:tetrasodium 2-[(1E)-2-[(3Z)-3-{2-[(2Z)-1-(5-carboxylatopentyl)-3,3-dimethyl-5-sulfonato-2,3-dihydro-1H-indol-2-ylidene]ethylidene}-2-(4-sulfonatophenoxy)cyclohex-1-en-1-yl]ethenyl]-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indol-1-ium-5-sulfonate
IUPAC:tetrasodium 2-[(1E)-2-[(3Z)-3-{2-[(2Z)-1-(5-carboxylatopentyl)-3,3-dimethyl-5-sulfonato-2,3-dihydro-1H-indol-2-ylidene]ethylidene}-2-(4-sulfonatophenoxy)cyclohex-1-en-1-yl]ethenyl]-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indol-1-ium-5-sulfonate
InChI key:BFPWPNIEGFGULK-UHFFFAOYSA-J

分子式:C46H50N2Na4O15S4
分子量:1091.1
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[Na+].[Na+].[Na+].[Na+].CC1(C)\C(=C\C=C2\CCCC(\C=C\C3=[N+](CCCCS([O-])(=O)=O)c4ccc(cc4C3(C)C)S([O-])(=O)=O)=C2Oc2ccc(cc2)S([O-])(=O)=O)N(CCCCCC([O-])=O)c2ccc(cc12)S([O-])(=O)=O
SMILES:[Na+].[Na+].[Na+].[Na+].CC1(C)\C(=C\C=C2\CCCC(\C=C\C3=[N+](CCCCS([O-])(=O)=O)c4ccc(cc4C3(C)C)S([O-])(=O)=O)=C2Oc2ccc(cc2)S([O-])(=O)=O)N(CCCCCC([O-])=O)c2ccc(cc12)S([O-])(=O)=O

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