4,4'-[1,2-乙烯二基双[(3-磺基-4,1- 亚苯基)亚氨基(6-氯-1,3,5-三嗪 -4,2-二基)亚氨基]]双[6-[[5-氨基羰 基-1-乙基-1,6-二氢-2-羟基-4-甲基 -6-氧代-3-吡啶基]偶氮]-1,3-苯二磺 酸六钠盐
Hexasodium 4,4'-{ethene-1,2-diylbis[(3-sulfonato-4,1-phenylene)azanediyl(6-chloro-1,3,5-triazine-4,2-diyl)azanediyl]}bis{6-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-1,6-dihydropyridin-3-yl)diazenyl]benzene-1,3-disulfonate} · CAS 68991-98-0
- 中文名
- 4,4'-[1,2-乙烯二基双[(3-磺基-4,1- 亚苯基)亚氨基(6-氯-1,3,5-三嗪 -4,2-二基)亚氨基]]双[6-[[5-氨基羰 基-1-乙基-1,6-二氢-2-羟基-4-甲基 -6-氧代-3-吡啶基]偶氮]-1,3-苯二磺 酸六钠盐
- 中文别名
- 暂无
- 英文名
- Hexasodium 4,4'-{ethene-1,2-diylbis[(3-sulfonato-4,1-phenylene)azanediyl(6-chloro-1,3,5-triazine-4,2-diyl)azanediyl]}bis{6-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-1,6-dihydropyridin-3-yl)diazenyl]benzene-1,3-disulfonate}
- CAS
- 68991-98-0
- CID
- 138394676
- IUPAC 名称
- hexasodium;4-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)diazenyl]-6-[[4-[4-[2-[4-[[4-[5-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)diazenyl]-2,4-disulfonatoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]benzene-1,3-disulfonate
名称与编号
- 中文名
- 4,4'-[1,2-乙烯二基双[(3-磺基-4,1- 亚苯基)亚氨基(6-氯-1,3,5-三嗪 -4,2-二基)亚氨基]]双[6-[[5-氨基羰 基-1-乙基-1,6-二氢-2-羟基-4-甲基 -6-氧代-3-吡啶基]偶氮]-1,3-苯二磺 酸六钠盐
- 中文别名
- 暂无
- 英文名
- Hexasodium 4,4'-{ethene-1,2-diylbis[(3-sulfonato-4,1-phenylene)azanediyl(6-chloro-1,3,5-triazine-4,2-diyl)azanediyl]}bis{6-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-1,6-dihydropyridin-3-yl)diazenyl]benzene-1,3-disulfonate}
- CAS
- 68991-98-0
- CID
- 138394676
- IUPAC 名称
- hexasodium;4-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)diazenyl]-6-[[4-[4-[2-[4-[[4-[5-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)diazenyl]-2,4-disulfonatoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]benzene-1,3-disulfonate
分子属性
- 分子式
- C50H38Cl2N18Na6O24S6
- 分子量
- 1676.2 g/mol
- 精确质量
- 1673.9393823 Da
- 单同位素质量
- 1673.9393823 Da
- XLogP
- 暂无
- 极性表面积
- 736 Ų
- 氢键供体
- 8
- 氢键受体
- 38
- 可旋转键
- 18
- 重原子数
- 106
- 净电荷
- 0
- 结构复杂度
- 3780
结构标识
- InChIKey
- CIMREIWUKKSZFD-UHFFFAOYSA-H
- SMILES
- CCN1C(=C(C(=C(C1=O)C(=O)N)C)N=NC2=C(C=C(C(=C2)NC3=NC(=NC(=N3)NC4=CC(=C(C=C4)C=CC5=C(C=C(C=C5)NC6=NC(=NC(=N6)Cl)NC7=CC(=C(C=C7S(=O)(=O)[O-])S(=O)(=O)[O-])N=NC8=C(N(C(=O)C(=C8C)C(=O)N)CC)O)S(=O)(=O)[O-])S(=O)(=O)[O-])Cl)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
- InChI
- InChI=1S/C50H44Cl2N18O24S6.6Na/c1-5-69-41(73)35(39(53)71)19(3)37(43(69)75)67-65-27-15-25(31(97(83,84)85)17-33(27)99(89,90)91)57-49-61-45(51)59-47(63-49)55-23-11-9-21(29(13-23)95(77,78)79)7-8-22-10-12-24(14-30(22)96(80,81)82)56-48-60-46(52)62-50(64-48)58-26-16-28(34(100(92,93)94)18-32(26)98(86,87)88)66-68-38-20(4)36(40(54)72)42(74)70(6-2)44(38)76;;;;;;/h7-18,75-76H,5-6H2,1-4H3,(H2,53,71)(H2,54,72)(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94)(H2,55,57,59,61,63)(H2,56,58,60,62,64);;;;;;/q;6*+1/p-6