2,7-Naphthalenedisulfonic acid, 4,4′-[1,4-phenylenebis[imino(6-chloro-1,3,5-triazine-4,2-diyl)imino]]bis[5-hydroxy-6-[(4-methoxy-3-sulfophenyl)azo]-, potassium sodium salt

85959-06-4

CAS Name

2,7-Naphthalenedisulfonic acid, 4,4′-[1,4-phenylenebis[imino(6-chloro-1,3,5-triazine-4,2-diyl)imino]]bis[5-hydroxy-6-[(4-methoxy-3-sulfophenyl)azo]-, potassium sodium salt

Molecular Formula

C₄₆H₃₄Cl₂N₁₄O₂₂S₆.xK.xNa

Other Names and Identifiers

InChI

InChI=1S/C46H34Cl2N14O22S6.K.Na/c1-83-29-9-7-23(15-31(29)87(71,72)73)59-61-37-33(89(77,78)79)13-19-11-25(85(65,66)67)17-27(35(19)39(37)63)51-45-55-41(47)53-43(57-45)49-21-3-5-22(6-4-21)50-44-54-42(48)56-46(58-44)52-28-18-26(86(68,69)70)12-20-14-34(90(80,81)82)38(40(64)36(20)28)62-60-24-8-10-30(84-2)32(16-24)88(74,75)76;;/h3-18,63-64H,1-2H3,(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)(H2,49,51,53,55,57)(H2,50,52,54,56,58);;

InChIKey

InChIKey=WPHIWNMBQDPUBG-UHFFFAOYSA-N

SMILES

N(C=1C2=C(C=C(S(=O)(=O)O)C(N=NC3=CC(S(=O)(=O)O)=C(OC)C=C3)=C2O)C=C(S(=O)(=O)O)C1)C=4N=C(NC5=CC=C(NC=6N=C(NC=7C8=C(C=C(S(=O)(=O)O)C(N=NC9=CC(S(=O)(=O)O)=C(OC)C=C9)=C8O)C=C(S(=O)(=O)O)C7)N=C(Cl)N6)C=C5)N=C(Cl)N4.[K].[Na]

Canonical SMILES

[Na].[K].O=S(=O)(O)C1=CC=2C=C(C(N=NC3=CC=C(OC)C(=C3)S(=O)(=O)O)=C(O)C2C(=C1)NC=4N=C(Cl)N=C(N4)NC5=CC=C(C=C5)NC6=NC(Cl)=NC(=N6)NC7=CC(=CC=8C=C(C(N=NC9=CC=C(OC)C(=C9)S(=O)(=O)O)=C(O)C87)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O

Other Names for this Substance