Pyridinium, 1,1′-[sulfonylbis[3,1-phenyleneimino[6-[[3-[[3-carboxy-4,5-dihydro-5-oxo-1-(4-sulfophenyl)-1H-pyrazol-4-yl]azo]-4-sulfophenyl]amino]-1,3,5-triazine-4,2-diyl]]]bis[3-carboxy-, bis(inner salt), tetrasodium salt

CAS Name

Pyridinium, 1,1′-[sulfonylbis[3,1-phenyleneimino[6-[[3-[2-[3-carboxy-4,5-dihydro-5-oxo-1-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]-4-sulfophenyl]amino]-1,3,5-triazine-4,2-diyl]]]bis[3-carboxy-, bis(inner salt), sodium salt (1:4)

Molecular Formula

C₆₂H₄₂N₂₀O₂₄S₅.4Na

Other Names and Identifiers

InChI

InChI=1S/C62H42N20O24S5.4Na/c83-51-47(49(55(89)90)77-81(51)37-13-17-39(18-14-37)108(95,96)97)75-73-43-27-35(11-21-45(43)110(101,102)103)65-59-67-57(69-61(71-59)79-23-3-5-31(29-79)53(85)86)63-33-7-1-9-41(25-33)107(93,94)42-10-2-8-34(26-42)64-58-68-60(72-62(70-58)80-24-4-6-32(30-80)54(87)88)66-36-12-22-46(111(104,105)106)44(28-36)74-76-48-50(56(91)92)78-82(52(48)84)38-15-19-40(20-16-38)109(98,99)100;;;;/h1-30,47-48H,(H10-2,63,64,65,66,67,68,69,70,71,72,85,86,87,88,89,90,91,92,95,96,97,98,99,100,101,102,103,104,105,106);;;;

InChIKey

InChIKey=BZTCPMCMRYSALV-UHFFFAOYSA-N

SMILES

O=C1N(N=C(C(O)=O)C1N=NC2=C(S(=O)(=O)O)C=CC(NC=3N=C(N=C(NC4=CC(S(=O)(=O)C5=CC(NC=6N=C(N=C(NC7=CC(N=NC8C(C(O)=O)=NN(C8=O)C9=CC=C(S(=O)(=O)O)C=C9)=C(S(=O)(=O)O)C=C7)N6)[N+]=%10C=C(C([O-])=O)C=CC%10)=CC=C5)=CC=C4)N3)[N+]=%11C=C(C([O-])=O)C=CC%11)=C2)C%12=CC=C(S(=O)(=O)O)C=C%12.[Na]

Canonical SMILES

[Na].O=C([O-])C1=CC=C[N+](=C1)C=2N=C(N=C(N2)NC3=CC=C(C(N=NC4C(=O)N(N=C4C(=O)O)C5=CC=C(C=C5)S(=O)(=O)O)=C3)S(=O)(=O)O)NC6=CC=CC(=C6)S(=O)(=O)C=7C=CC=C(C7)NC=8N=C(N=C(N8)[N+]=9C=CC=C(C9)C(=O)[O-])NC%10=CC=C(C(N=NC%11C(=O)N(N=C%11C(=O)O)C%12=CC=C(C=C%12)S(=O)(=O)O)=C%10)S(=O)(=O)O

Other Names for this Substance