C.I. Acid black 94
HIT218847632
sdf文件结构编辑类似物检索
HIT ID: HIT218847632
Cas No: 6358-80-1
分子式: C41H29N8Na3O11S3
分子量: 974.88
常用名: C.I. Acid black 94
氢键受体数 (HBA):
氢键供体数 (HBD):
LogP:
IUPAC: trisodium 4-amino-5-hydroxy-3-[(1E)-2-{4'-[(1E)-2-{4-hydroxy-2-[(2-methylphenyl)amino]phenyl}diazen-1-yl]-[1,1'-biphenyl]-4-yl}diazen-1-yl]-6-[(1E)-2-(4-sulfonatophenyl)diazen-1-yl]naphthalene-2,7-disulfonate
IUPAC: trisodium 4-amino-5-hydroxy-3-[(1E)-2-{4'-[(1E)-2-{4-hydroxy-2-[(2-methylphenyl)amino]phenyl}diazen-1-yl]-[1,1'-biphenyl]-4-yl}diazen-1-yl]-6-[(1E)-2-(4-sulfonatophenyl)diazen-1-yl]naphthalene-2,7-disulfonate
SMILES: [Na+].[Na+].[Na+].Cc1ccccc1Nc1cc(O)ccc1\N=N\c1ccc(cc1)-c1ccc(cc1)\N=N\c1c(N)c2c(O)c(\N=N\c3ccc(cc3)S([O-])(=O)=O)c(cc2cc1S([O-])(=O)=O)S([O-])(=O)=O
SMILES: [Na+].[Na+].[Na+].Cc1ccccc1Nc1cc(O)ccc1\N=N\c1ccc(cc1)-c1ccc(cc1)\N=N\c1c(N)c2c(O)c(\N=N\c3ccc(cc3)S([O-])(=O)=O)c(cc2cc1S([O-])(=O)=O)S([O-])(=O)=O
InChI key: GJRUEHLEWXORDW-RWUPFDEASA-K
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