2,7-Naphthalenedisulfonic acid, 4,4′-[(4-methyl-1,2-phenylene)bis[imino(6-chloro-1,3,5-triazine-4,2-diyl)imino(2-sulfo-4,1-phenylene)azo]]bis[3-amino-5-hydroxy-, sodium salt

798546-26-6

CAS Name

2,7-Naphthalenedisulfonic acid, 4,4′-[(4-methyl-1,2-phenylene)bis[imino(6-chloro-1,3,5-triazine-4,2-diyl)imino(2-sulfo-4,1-phenylene)azo]]bis[3-amino-5-hydroxy-, sodium salt

Molecular Formula

C₄₅H₃₄Cl₂N₁₆O₂₀S₆.xNa

Other Names and Identifiers

InChI

InChI=1S/C45H34Cl2N16O20S6.Na/c1-17-2-5-24(52-44-56-40(46)54-42(58-44)50-20-3-6-25(30(13-20)86(72,73)74)60-62-38-34-18(11-32(36(38)48)88(78,79)80)9-22(15-28(34)64)84(66,67)68)27(8-17)53-45-57-41(47)55-43(59-45)51-21-4-7-26(31(14-21)87(75,76)77)61-63-39-35-19(12-33(37(39)49)89(81,82)83)10-23(16-29(35)65)85(69,70)71;/h2-16,64-65H,48-49H2,1H3,(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)(H2,50,52,54,56,58)(H2,51,53,55,57,59);

InChIKey

InChIKey=JQEVOSWPBZQEEH-UHFFFAOYSA-N

SMILES

N(=NC1=C(S(=O)(=O)O)C=C(NC=2N=C(NC3=C(NC=4N=C(NC5=CC(S(=O)(=O)O)=C(N=NC=6C7=C(C=C(S(=O)(=O)O)C6N)C=C(S(=O)(=O)O)C=C7O)C=C5)N=C(Cl)N4)C=CC(C)=C3)N=C(Cl)N2)C=C1)C=8C9=C(C=C(S(=O)(=O)O)C8N)C=C(S(=O)(=O)O)C=C9O.[Na]

Canonical SMILES

[Na].O=S(=O)(O)C=1C=C(O)C=2C(C1)=CC(=C(N)C2N=NC3=CC=C(C=C3S(=O)(=O)O)NC4=NC(Cl)=NC(=N4)NC5=CC=C(C=C5NC=6N=C(Cl)N=C(N6)NC7=CC=C(N=NC=8C(N)=C(C=C9C=C(C=C(O)C98)S(=O)(=O)O)S(=O)(=O)O)C(=C7)S(=O)(=O)O)C)S(=O)(=O)O

Other Names for this Substance