基本情報
- CAS
83923-14-2- 標準SMILES
COc1ccc(S(=O)(=O)O)cc1N=Nc1c(S(=O)(=O)O)cc2cc(Nc3nc(Nc4ccccc4)nc(Nc4cc(C)c(N=Nc5cc(S(=O)(=O)O)cc6cc(S(=O)(=O)O)cc(O)c56)cc4OC)n3)ccc2c1O- InChIKey
WCUQJAMKDBWCOW-UHFFFAOYSA-N- 分子式
- C44H36N10O16S4
- 平均分子量
- 1,089.1 g/mol
- 単同位体質量
- 1,088.11935979
名称と識別子
- 優先名称
- 4-Hydroxy-5-(4-{4-[5-hydroxy-6-(2-methoxy-5-sulfophenylazo)-7-sulfonaphthalen-2-ylamino]-6-phenylamino-1,3,5-triazin-2-ylamino}-5-methoxy-2-methylphenylazo)naphthalene-2,7-disulfonic acid
- IUPAC
- 4-[[4-[[4-anilino-6-[[5-hydroxy-6-[(2-methoxy-5-sulfophenyl)diazenyl]-7-sulfonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]-5-methoxy-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
名称と別名
ADS-J1CHEMBL2168264-Hydroxy-5-(4-{4-[5-hydroxy-6-(2-methoxy-5-sulfophenylazo)-7-sulfonaphthalen-2-ylamino]-6-phenylamino-1,3,5-triazin-2-ylamino}-5-methoxy-2-methylphenylazo)naphthalene-2,7-disulfonic acid83923-14-2DTXSID501025911GLXC-20398BDBM504218674-[(Z)-[4-[[4-anilino-6-[[5-hydroxy-6-(2-methoxy-5-sulfo-phenyl)azo-7-sulfo-2-naphthyl]amino]-1,3,5-triazin-2-yl]amino]-5-methoxy-2-methyl-phenyl]azo]-5-hydroxy-naphthalene-2,7-disulfonic acid4-[(Z)-[4-[[4-anilino-6-[[5-hydroxy-6-[(E)-(2-methoxy-5-sulfo-phenyl)azo]-7-sulfo-2-naphthyl]amino]-1,3,5-triazin-2-yl]amino]-5-methoxy-2-methyl-phenyl]azo]-5-hydroxy-naphthalene-2,7-disulfonic acid4-[[4-[[4-Anilino-6-[[5-hydroxy-6-[(2-methoxy-5-sulfophenyl)diazenyl]-7-sulfonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]-5-methoxy-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid4-[4-[[4-anilino-6-[[5-hydroxy-6-[(E)-(2-methoxy-5-sulfo-phenyl)azo]-7-sulfo-2-naphthyl]amino]-1,3,5-triazin-2-yl]amino]-5-methoxy-2-methyl-phenyl]azo-5-hydroxy-naphthalene-2,7-disulfonic acid4-Hydroxy-5-(4-{4-[5-hydroxy-6-(2-methoxy-5-sulfo-phenylazo)-7-sulfo-naphthalen-2-ylamino]-6-phenylamino-[1,3,5]triazin-2-ylamino}-5-methoxy-2-methyl-phenylazo)-naphthalene-2,7-disulfonic acid
物性
構造計算による物性
- XLogP
- 6.2
- 極性表面積
- 434 Ų
- 水素結合供与体数
- 9
- 水素結合受容体数
- 26
- 回転可能結合数
- 16
- 重原子数
- 74
- 形式電荷
- 0
- 複雑度
- 2,400
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