Pyridinium, 1,1′-[1,2-ethenediylbis[(3-sulfo-4,1-phenylene)imino[6-[[3-(acetylamino)-4-[(4,8-disulfo-2-naphthalenyl)azo]phenyl]amino]-1,3,5-triazine-4,2-diyl]]]bis[3-carboxy-, dihydroxide, hexasodium salt

86422-61-9

CAS Name

Pyridinium, 1,1′-[1,2-ethenediylbis[(3-sulfo-4,1-phenylene)imino[6-[[3-(acetylamino)-4-[2-(4,8-disulfo-2-naphthalenyl)diazenyl]phenyl]amino]-1,3,5-triazine-4,2-diyl]]]bis[3-carboxy-, hydroxide, sodium salt (1:2:6)

Molecular Formula

C₆₈H₅₂N₁₈O₂₄S₆.2HO.6Na

Other Names and Identifiers

InChI

InChI=1S/C68H50N18O24S6.6Na.2H2O/c1-35(87)69-53-27-41(19-21-51(53)83-81-45-25-49-47(59(31-45)115(105,106)107)9-3-11-55(49)111(93,94)95)71-63-75-65(79-67(77-63)85-23-5-7-39(33-85)61(89)90)73-43-17-15-37(57(29-43)113(99,100)101)13-14-38-16-18-44(30-58(38)114(102,103)104)74-66-76-64(78-68(80-66)86-24-6-8-40(34-86)62(91)92)72-42-20-22-52(54(28-42)70-36(2)88)84-82-46-26-50-48(60(32-46)116(108,109)110)10-4-12-56(50)112(96,97)98;;;;;;;;/h3-34H,1-2H3,(H12-2,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110);;;;;;;2*1H2

InChIKey

InChIKey=SUBTVWNQOJGQRY-UHFFFAOYSA-N

SMILES

S(=O)(=O)(O)C=1C2=C(C(S(=O)(=O)O)=CC=C2)C=C(N=NC3=C(NC(C)=O)C=C(NC=4N=C(N=C(NC5=CC(S(=O)(=O)O)=C(C=CC6=C(S(=O)(=O)O)C=C(NC=7N=C(N=C(NC8=CC(NC(C)=O)=C(N=NC9=CC%10=C(C(S(=O)(=O)O)=C9)C=CC=C%10S(=O)(=O)O)C=C8)N7)[N+]=%11C=C(C(O)=O)C=CC%11)C=C6)C=C5)N4)[N+]=%12C=C(C(O)=O)C=CC%12)C=C3)C1.[Na].[OH-]

Canonical SMILES

[Na].[OH-].O=C(O)C1=CC=C[N+](=C1)C=2N=C(N=C(N2)NC3=CC=C(C=CC4=CC=C(C=C4S(=O)(=O)O)NC5=NC(=NC(=N5)[N+]=6C=CC=C(C6)C(=O)O)NC7=CC=C(N=NC=8C=C9C(C=CC=C9S(=O)(=O)O)=C(C8)S(=O)(=O)O)C(=C7)NC(=O)C)C(=C3)S(=O)(=O)O)NC%10=CC=C(N=NC=%11C=C%12C(C=CC=C%12S(=O)(=O)O)=C(C%11)S(=O)(=O)O)C(=C%10)NC(=O)C

Other Names for this Substance

Deleted or Replaced CAS Registry Numbers

89797-04-6