3-[[3-[[2-(1,3-benzothiazol-2-yl)-5-tert-butyl-4-cyano-pyrazol-3-yl]diazenyl]-6-[1,3-benzothiazol-2-yl-(2,6-diethyl-4-methyl-3-sulfo-phenyl)amino]-4-methyl-pyridin-2-yl]amino]-2,4-diethyl-6-methyl-benzenesulfonic acid

Systemtic Name: 3-[[3-[[2-(1,3-benzothiazol-2-yl)-5-tert-butyl-4-cyano-pyrazol-3-yl]diazenyl]-6-[1,3-benzothiazol-2-yl-(2,6-diethyl-4-methyl-3-sulfo-phenyl)amino]-4-methyl-pyridin-2-yl]amino]-2,4-diethyl-6-methyl-benzenesulfonic acid Openeye Name: 3-[[3-[2-(1,3-benzothiazol-2-yl)-5-tert-butyl-4-cyano-pyrazol-3-yl]azo-6-[N-(1,3-benzothiazol-2-yl)-2,6-diethyl-4-methyl-3-sulfo-anilino]-4-methyl-2-pyridyl]amino]-2,4-diethyl-6-methyl-benzenesulfonic acid CAS Name: 3-[[3-[[2-(1,3-benzothiazol-2-yl)-5-tert-butyl-4-cyano-3-pyrazolyl]azo]-6-[N-(1,3-benzothiazol-2-yl)-2,6-diethyl-4-methyl-3-sulfoanilino]-4-methyl-2-pyridinyl]amino]-2,4-diethyl-6-methylbenzenesulfonic acid IUPAC Name: 3-[[3-[[2-(1,3-benzothiazol-2-yl)-5-tert-butyl-4-cyanopyrazol-3-yl]diazenyl]-6-[N-(1,3-benzothiazol-2-yl)-2,6-diethyl-4-methyl-3-sulfoanilino]-4-methylpyridin-2-yl]amino]-2,4-diethyl-6-methylbenzenesulfonic acid Traditional Name: 3-[[3-[2-(1,3-benzothiazol-2-yl)-5-tert-butyl-4-cyano-pyrazol-3-yl]azo-6-[N-(1,3-benzothiazol-2-yl)-2,6-diethyl-4-methyl-3-sulfo-anilino]-4-methyl-2-pyridyl]amino]-2,4-diethyl-6-methyl-besylic acid Formula: C50H52N10O6S4 MolecularWeight: 1017.27128

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC(=C(C(=C1NC2=C(C(=CC(=N2)N(C3=C(C(=C(C=C3CC)C)S(=O)(=O)O)CC)C4=NC5=CC=CC=C5S4)C)N=NC6=C(C(=NN6C7=NC8=CC=CC=C8S7)C(C)(C)C)C#N)CC)S(=O)(=O)O)C

Isomeric SMILES

CCC1=CC(=C(C(=C1NC2=C(C(=CC(=N2)N(C3=C(C(=C(C=C3CC)C)S(=O)(=O)O)CC)C4=NC5=CC=CC=C5S4)C)N=NC6=C(C(=NN6C7=NC8=CC=CC=C8S7)C(C)(C)C)C#N)CC)S(=O)(=O)O)C

InChI

InChI=1S/C50H52N10O6S4/c1-11-30-23-28(6)43(69(61,62)63)32(13-3)41(30)55-46-40(56-57-47-34(26-51)45(50(8,9)10)58-60(47)49-53-36-20-16-18-22-38(36)68-49)27(5)25-39(54-46)59(48-52-35-19-15-17-21-37(35)67-48)42-31(12-2)24-29(7)44(33(42)14-4)70(64,65)66/h15-25H,11-14H2,1-10H3,(H,54,55)(H,61,62,63)(H,64,65,66)