74186-18-8 (4-[[3-[[1-(2-氯-5-磺苯基)-4,5-二氢-3-甲基-5-氧代-1H-吡唑-4-基]偶氮]苯甲酰]氨基]-4-[(2,5,6-三氯-4-嘧啶基)氨基]-(1,1-联苯)-3-磺酸二钠盐,[1,1'-Biphenyl]-3-sulfonicacid,4-[[3-[2-[1-(2-chloro-5-sulfophenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl]diazenyl]benzoyl]amino]-4'-[(2,5,6-trichloro-4-pyrimidinyl)amino]-,sodium salt (1:2))

CAS号:
74186-18-8
中文名称:
4-[[3-[[1-(2-氯-5-磺苯基)-4,5-二氢-3-甲基-5-氧代-1H-吡唑-4-基]偶氮]苯甲酰]氨基]-4-[(2,5,6-三氯-4-嘧啶基)氨基]-(1,1-联苯)-3-磺酸二钠盐
英文名称:
[1,1'-Biphenyl]-3-sulfonicacid,4-[[3-[2-[1-(2-chloro-5-sulfophenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl]diazenyl]benzoyl]amino]-4'-[(2,5,6-trichloro-4-pyrimidinyl)amino]-,sodium salt (1:2)
分子式:
C33H20Cl4N8Na2O8S2
分子量:
908.482241630554

4-[[3-[[1-(2-氯-5-磺苯基)-4,5-二氢-3-甲基-5-氧代-1H-吡唑-4-基]偶氮]苯甲酰]氨基]-4-[(2,5,6-三氯-4-嘧啶基)氨基]-(1,1-联苯)-3-磺酸二钠盐(74186-18-8)名称与标识符

名称

中文别名:
4-[[3-[[1-(2-氯-5-磺苯基)-4,5-二氢-3-甲基-5-氧代-1H-吡唑-4-基]偶氮]苯甲酰]氨基]-4-[(2,5,6-三氯-4-嘧啶基)氨基]-(1,1-联苯)-3-磺酸二钠盐;
英文别名:
[1,1'-Biphenyl]-3-sulfonicacid,4-[[3-[2-[1-(2-chloro-5-sulfophenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl]diazenyl]benzoyl]amino]-4'-[(2,5,6-trichloro-4-pyrimidinyl)amino]-,sodium salt (1:2);[1,1'-Biphenyl]-3-sulfonicacid,4-[[3-[2-[1-(2-chloro-5-sulfophenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl]diazenyl]benzo;disodium 4-[[3-[[1-(2-chloro-5-sulphonatophenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl]azo]benzoyl]amino]-4'-[(2,5,6-trichloropyrimidin-4-yl)amino][1,1'-biphenyl]-3-sulphonate;disodium,2-[[3-[[1-(2-chloro-5-sulfonatophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzoyl]amino]-5-[4-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]benzenesulfonate;74186-18-8;Disodium 4-((3-((1-(2-chloro-5-sulphonatophenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl)azo)benzoyl)amino)-4'-((2,5,6-trichloropyrimidin-4-yl)amino)(1,1'-biphenyl)-3-sulphonate;[1,1'-Biphenyl]-3-sulfonic acid, 4-[[3-[[1-(2-chloro-5-sulfophenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl]azo]benzoyl]amino]-4'-[(2,5,6-trichloro-4-pyrimidinyl)amino]-, disodium salt;[1,1'-Biphenyl]-3-sulfonic acid, 4-[[3-[2-[1-(2-chloro-5-sulfophenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl]diazenyl]benzoyl]amino]-4'-[(2,5,6-trichloro-4-pyrimidinyl)amino]-, sodium salt (1:2);DTXSID80890345;EINECS 277-754-4;NS00059526;(1,1'-Biphenyl)-3-sulfonic acid, 4-((3-((1-(2-chloro-5-sulfophenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl)azo)benzoyl)amino)-4'-((2,5,6-trichloro-4-pyrimidinyl)amino)-, disodium salt;(1,1'-Biphenyl)-3-sulfonic acid, 4-((3-(2-(1-(2-chloro-5-sulfophenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl)diazenyl)benzoyl)amino)-4'-((2,5,6-trichloro-4-pyrimidinyl)amino)-, sodium salt (1:2);

标识符

InChIKey:
KKZFYAXJSKXATG-YMXQHUAHSA-L
Inchi:
1S/C33H22Cl4N8O8S2.2Na/c1-16-28(32(47)45(44-16)25-15-22(54(48,49)50)10-11-23(25)34)43-42-21-4-2-3-19(13-21)31(46)39-24-12-7-18(14-26(24)55(51,52)53)17-5-8-20(9-6-17)38-30-27(35)29(36)40-33(37)41-30;;/h2-15,28H,1H3,(H,39,46)(H,38,40,41)(H,48,49,50)(H,51,52,53);;/q;2*+1/p-2/b43-42+;;
SMILES:
ClC1=CC=C(C=C1N1C(C(C(C)=N1)/N=N/C1=CC=CC(=C1)C(NC1C=CC(=CC=1S(=O)(=O)[O-])C1C=CC(=CC=1)NC1C(=C(N=C(N=1)Cl)Cl)Cl)=O)=O)S(=O)(=O)[O-].[Na+].[Na+]

4-[[3-[[1-(2-氯-5-磺苯基)-4,5-二氢-3-甲基-5-氧代-1H-吡唑-4-基]偶氮]苯甲酰]氨基]-4-[(2,5,6-三氯-4-嘧啶基)氨基]-(1,1-联苯)-3-磺酸二钠盐(74186-18-8)物化性质

计算特性

  • 精确分子量 : 907.936551g/mol
  • 氢键供体数量 : 2
  • 氢键受体数量 : 14
  • 可旋转化学键数量 : 8
  • 同位素质量 : 905.939501g/mol
  • 重原子数量 : 57
  • 复杂度 : 1650
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 不确定原子立构中心数量 : 1
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 3
  • 拓扑分子极性表面积 : 256Ų