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

89797-02-4

CAS Name

Pyridinium, 1,1′-[(4-sulfo-1,3-phenylene)bis[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 (1:2:5)

Molecular Formula

C₆₀H₄₆N₁₈O₂₁S₅.2HO.5Na

Other Names and Identifiers

InChI

InChI=1S/C60H44N18O21S5.5Na.2H2O/c1-30(79)61-45-23-34(13-16-43(45)75-73-37-21-41-39(51(26-37)103(94,95)96)9-3-11-48(41)100(85,86)87)63-55-67-56(70-59(69-55)77-19-5-7-32(28-77)53(81)82)65-36-15-18-50(102(91,92)93)47(25-36)66-58-68-57(71-60(72-58)78-20-6-8-33(29-78)54(83)84)64-35-14-17-44(46(24-35)62-31(2)80)76-74-38-22-42-40(52(27-38)104(97,98)99)10-4-12-49(42)101(88,89)90;;;;;;;/h3-29H,1-2H3,(H11-2,61,62,63,64,65,66,67,68,69,70,71,72,73,74,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99);;;;;;2*1H2

InChIKey

InChIKey=SUIFVBVJCTYSHH-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=C(S(=O)(=O)O)C=CC(NC=6N=C(N=C(NC7=CC(NC(C)=O)=C(N=NC8=CC9=C(C(S(=O)(=O)O)=C8)C=CC=C9S(=O)(=O)O)C=C7)N6)[N+]=%10C=C(C(O)=O)C=CC%10)=C5)N4)[N+]=%11C=C(C(O)=O)C=CC%11)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(=C3)NC4=NC(=NC(=N4)[N+]=5C=CC=C(C5)C(=O)O)NC6=CC=C(N=NC=7C=C8C(C=CC=C8S(=O)(=O)O)=C(C7)S(=O)(=O)O)C(=C6)NC(=O)C)S(=O)(=O)O)NC9=CC=C(N=NC=%10C=C%11C(C=CC=C%11S(=O)(=O)O)=C(C%10)S(=O)(=O)O)C(=C9)NC(=O)C

Other Names for this Substance