12226-48-1 Purity
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Specification
The molecular formula of Reactive Turquoise Blue Kn-G is C40H25CuN9O14S5.
The molecular weight of Reactive Turquoise Blue Kn-G is 1079.6 g/mol.
The IUPAC name of Reactive Turquoise Blue Kn-G is copper;33-[[4-(2-hydroxyethylsulfonyl)phenyl]sulfamoyl]-2,11,20,29,39,40-hexaza-37,38-diazanidanonacyclo[28.6.1.1 3,10 .1 12,19 .1 21,28 .0 4,9 .0 13,18 .0 22,27 .0 31,36 ]tetraconta-1,3(40),4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6,15,24-trisulfonic acid.
The InChI of Reactive Turquoise Blue Kn-G is InChI=1S/C40H25N9O14S5.Cu/c50-13-14-64(51,52)20-3-1-19(2-4-20)49-65(53,54)21-5-9-25-29(15-21)37-41-33(25)43-38-31-17-23(67(58,59)60)7-11-27(31)35(45-38)47-40-32-18-24(68(61,62)63)8-12-28(32)36(48-40)46-39-30-16-22(66(55,56)57)6-10-26(30)34(42-37)44-39;/h1-12,15-18,49-50H,13-14H2,(H3-2,41,42,43,44,45,46,47,48,55,56,57,58,59,60,61,62,63);/q-2;+2.
The canonical SMILES of Reactive Turquoise Blue Kn-G is C1=CC(=CC=C1NS(=O)(=O)C2=CC3=C(C=C2)C4=NC5=NC(=NC6=NC(=NC7=C8C=C(C=CC8=C([N-]7)N=C3[N-]4)S(=O)(=O)O)C9=C6C=C(C=C9)S(=O)(=O)O)C1=C5C=C(C=C1)S(=O)(=O)O)S(=O)(=O)CCO.[Cu+2].
The CAS number of Reactive Turquoise Blue Kn-G is 12236-86-1.
The European Community (EC) number of Reactive Turquoise Blue Kn-G is 602-657-4.
The UNII of Reactive Turquoise Blue Kn-G is 377M303BWG.
The DSSTox Substance ID of Reactive Turquoise Blue Kn-G is DTXSID10893743.
The topological polar surface area of Reactive Turquoise Blue Kn-G is 385 ?2.