Einecs 251-349-2

Structural Information

Molecular Formula

C₅₁H₃₆Cl₂N₂₀O₂₅S₆

SMILES

C1=CC(=CC=C1N2C(=O)C(C(=N2)C(=O)O)N=NC3=CC(=CC(=C3)NC4=NC(=NC(=N4)NC5=CC(=C(C=C5)NC(=O)NC6=C(C=C(C=C6)NC7=NC(=NC(=N7)Cl)NC8=CC(=CC(=C8)S(=O)(=O)O)N=NC9C(=NN(C9=O)C1=CC=C(C=C1)S(=O)(=O)O)C(=O)O)S(=O)(=O)O)S(=O)(=O)O)Cl)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C51H36Cl2N20O25S6/c52-45-60-47(64-49(62-45)56-23-13-25(17-31(15-23)101(87,88)89)66-68-37-39(43(76)77)70-72(41(37)74)27-3-7-29(8-4-27)99(81,82)83)54-21-1-11-33(35(19-21)103(93,94)95)58-51(80)59-34-12-2-22(20-36(34)104(96,97)98)55-48-61-46(53)63-50(65-48)57-24-14-26(18-32(16-24)102(90,91)92)67-69-38-40(44(78)79)71-73(42(38)75)28-5-9-30(10-6-28)100(84,85)86/h1-20,37-38H,(H,76,77)(H,78,79)(H2,58,59,80)(H,81,82,83)(H,84,85,86)(H,87,88,89)(H,90,91,92)(H,93,94,95)(H,96,97,98)(H2,54,56,60,62,64)(H2,55,57,61,63,65)

InChIKey

YDQMKTAXJXIQTB-UHFFFAOYSA-N

Compound name

4-[[3-[[4-[4-[[4-[[4-[3-[[3-carboxy-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-5-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]carbamoylamino]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-5-sulfophenyl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid

Related CIDs

• CID 122361352