2-[3-methyl-4-[[4-[[4-[[2-methyl-4-[[2,5,6-tris(chloranyl)pyrimidin-4-yl]amino]phenyl]diazenyl]phenyl]carbonylamino]-2-sulfo-phenyl]diazenyl]-5-oxidanylidene-4H-pyrazol-1-yl]benzene-1,4-disulfonic acid

Systemtic Name: 2-[3-methyl-4-[[4-[[4-[[2-methyl-4-[[2,5,6-tris(chloranyl)pyrimidin-4-yl]amino]phenyl]diazenyl]phenyl]carbonylamino]-2-sulfo-phenyl]diazenyl]-5-oxidanylidene-4H-pyrazol-1-yl]benzene-1,4-disulfonic acid Openeye Name: 2-[3-methyl-4-[4-[[4-[2-methyl-4-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]azobenzoyl]amino]-2-sulfo-phenyl]azo-5-oxo-4H-pyrazol-1-yl]benzene-1,4-disulfonic acid CAS Name: 2-[3-methyl-4-[4-[[[4-[2-methyl-4-[(2,5,6-trichloro-4-pyrimidinyl)amino]phenyl]azophenyl]-oxomethyl]amino]-2-sulfophenyl]azo-5-oxo-4H-pyrazol-1-yl]benzene-1,4-disulfonic acid IUPAC Name: 2-[3-methyl-4-[[4-[[4-[[2-methyl-4-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]diazenyl]benzoyl]amino]-2-sulfophenyl]diazenyl]-5-oxo-4H-pyrazol-1-yl]benzene-1,4-disulfonic acid Traditional Name: 2-[5-keto-3-methyl-4-[4-[[4-[2-methyl-4-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]azobenzoyl]amino]-2-sulfo-phenyl]azo-2-pyrazolin-1-yl]benzene-1,4-disulfonic acid Formula: C34H25Cl3N10O11S3 MolecularWeight: 952.1767

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)NC2=C(C(=NC(=N2)Cl)Cl)Cl)N=NC3=CC=C(C=C3)C(=O)NC4=CC(=C(C=C4)N=NC5C(=NN(C5=O)C6=C(C=CC(=C6)S(=O)(=O)O)S(=O)(=O)O)C)S(=O)(=O)O

Isomeric SMILES

CC1=C(C=CC(=C1)NC2=C(C(=NC(=N2)Cl)Cl)Cl)N=NC3=CC=C(C=C3)C(=O)NC4=CC(=C(C=C4)N=NC5C(=NN(C5=O)C6=C(C=CC(=C6)S(=O)(=O)O)S(=O)(=O)O)C)S(=O)(=O)O

InChI

InChI=1S/C34H25Cl3N10O11S3/c1-16-13-20(38-31-28(35)30(36)40-34(37)41-31)7-10-23(16)43-42-19-5-3-18(4-6-19)32(48)39-21-8-11-24(27(14-21)61(56,57)58)44-45-29-17(2)46-47(33(29)49)25-15-22(59(50,51)52)9-12-26(25)60(53,54)55/h3-15,29H,1-2H3,(H,39,48)(H,38,40,41)(H,50,51,52)(H,53,54,55)(H,56,57,58)