C.I.活性蓝187
pyridinium, 1,1'-((6,13-dichloro-4,11-disulfo-3,10-triphenodioxazinediyl)bis(imino-2,1-ethanediylimino(6-((2,5-disulfophenyl)amino)-1,3,5-triazine-4,2-diyl)))bis(3-carboxy-, dihydroxide, bis(inner salt), hexasodium salt · CAS 79771-28-1
- 中文名
- C.I.活性蓝187
- 中文别名
- 暂无
- 英文名
- pyridinium, 1,1'-((6,13-dichloro-4,11-disulfo-3,10-triphenodioxazinediyl)bis(imino-2,1-ethanediylimino(6-((2,5-disulfophenyl)amino)-1,3,5-triazine-4,2-diyl)))bis(3-carboxy-, dihydroxide, bis(inner salt), hexasodium salt
- CAS
- 79771-28-1
- CID
- 135802258
- IUPAC 名称
- hexasodium;1-[4-[2-[[3-[2-[[4-(3-carboxylatopyridin-1-ium-1-yl)-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]ethylimino]-6,13-dichloro-4,11-disulfonato-7H-[1,4]benzoxazino[2,3-b]phenoxazin-10-yl]amino]ethylamino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylate
名称与编号
- 中文名
- C.I.活性蓝187
- 中文别名
- 暂无
- 英文名
- pyridinium, 1,1'-((6,13-dichloro-4,11-disulfo-3,10-triphenodioxazinediyl)bis(imino-2,1-ethanediylimino(6-((2,5-disulfophenyl)amino)-1,3,5-triazine-4,2-diyl)))bis(3-carboxy-, dihydroxide, bis(inner salt), hexasodium salt
- CAS
- 79771-28-1
- CID
- 135802258
- IUPAC 名称
- hexasodium;1-[4-[2-[[3-[2-[[4-(3-carboxylatopyridin-1-ium-1-yl)-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]ethylimino]-6,13-dichloro-4,11-disulfonato-7H-[1,4]benzoxazino[2,3-b]phenoxazin-10-yl]amino]ethylamino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylate
分子属性
- 分子式
- C52H32Cl2N16Na6O24S6
- 分子量
- 1666.1 g/mol
- 精确质量
- 1663.8862841 Da
- 单同位素质量
- 1663.8862841 Da
- XLogP
- 暂无
- 极性表面积
- 674 Ų
- 氢键供体
- 6
- 氢键受体
- 38
- 可旋转键
- 15
- 重原子数
- 106
- 净电荷
- 0
- 结构复杂度
- 3770
结构标识
- InChIKey
- QXRUQIRSGRTEHZ-UHFFFAOYSA-H
- SMILES
- C1=CC(=C[N+](=C1)C2=NC(=NC(=N2)NC3=C(C=CC(=C3)S(=O)(=O)[O-])S(=O)(=O)[O-])NCCNC4=C(C5=C(C=C4)NC6=C(C7=C(C(=C6O5)Cl)N=C8C=CC(=NCCNC9=NC(=NC(=N9)[N+]1=CC=CC(=C1)C(=O)[O-])NC1=C(C=CC(=C1)S(=O)(=O)[O-])S(=O)(=O)[O-])C(=C8O7)S(=O)(=O)[O-])Cl)S(=O)(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
- InChI
- InChI=1S/C52H38Cl2N16O24S6.6Na/c53-35-38-42(94-40-28(60-38)8-10-30(44(40)100(90,91)92)56-14-16-58-48-64-50(68-52(66-48)70-18-2-4-24(22-70)46(73)74)62-32-20-26(96(78,79)80)6-12-34(32)98(84,85)86)36(54)37-41(35)93-39-27(59-37)7-9-29(43(39)99(87,88)89)55-13-15-57-47-63-49(67-51(65-47)69-17-1-3-23(21-69)45(71)72)61-31-19-25(95(75,76)77)5-11-33(31)97(81,82)83;;;;;;/h1-12,17-22H,13-16H2,(H12-2,55,56,57,58,59,60,61,62,63,64,65,66,67,68,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92);;;;;;/q;6*+1/p-6