2-[[4-[[4-[(E)-2-[4-[[4-[bis(2-oxidanidyl-2-oxidanylidene-ethyl)amino]-6-[(2,5-disulfonatophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfonato-phenyl]ethenyl]-3-sulfonato-phenyl]amino]-6-[(2,5-disulfonatophenyl)amino]-1,3,5-triazin-2-yl]-(2-oxidanidyl-2-oxidanylidene-ethyl)amino]ethanoate

Systemtic Name: 2-[[4-[[4-[(E)-2-[4-[[4-[bis(2-oxidanidyl-2-oxidanylidene-ethyl)amino]-6-[(2,5-disulfonatophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfonato-phenyl]ethenyl]-3-sulfonato-phenyl]amino]-6-[(2,5-disulfonatophenyl)amino]-1,3,5-triazin-2-yl]-(2-oxidanidyl-2-oxidanylidene-ethyl)amino]ethanoate Openeye Name: 2-[[4-[4-[(E)-2-[4-[[4-[bis(2-oxido-2-oxo-ethyl)amino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonato-phenyl]vinyl]-3-sulfonato-anilino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]-(2-oxido-2-oxo-ethyl)amino]acetate CAS Name: 2-[[4-[4-[(E)-2-[4-[[4-[bis(2-oxido-2-oxoethyl)amino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]-(2-oxido-2-oxoethyl)amino]acetate IUPAC Name: 2-[[4-[4-[(E)-2-[4-[[4-[bis(2-oxido-2-oxoethyl)amino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]-(2-oxido-2-oxoethyl)amino]acetate Traditional Name: 2-[[4-[4-[(E)-2-[4-[[4-[bis(2-keto-2-oxido-ethyl)amino]-6-(2,5-disulfonatoanilino)-s-triazin-2-yl]amino]-2-sulfonato-phenyl]vinyl]-3-sulfonato-anilino]-6-(2,5-disulfonatoanilino)-s-triazin-2-yl]-(2-keto-2-oxido-ethyl)amino]acetate Formula: C40H26N12O26S6-10 MolecularWeight: 1283.08924

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1NC2=NC(=NC(=N2)N(CC(=O)[O-])CC(=O)[O-])NC3=C(C=CC(=C3)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])C=CC4=C(C=C(C=C4)NC5=NC(=NC(=N5)N(CC(=O)[O-])CC(=O)[O-])NC6=C(C=CC(=C6)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]

Isomeric SMILES

C1=CC(=C(C=C1NC2=NC(=NC(=N2)N(CC(=O)[O-])CC(=O)[O-])NC3=C(C=CC(=C3)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])/C=C/C4=C(C=C(C=C4)NC5=NC(=NC(=N5)N(CC(=O)[O-])CC(=O)[O-])NC6=C(C=CC(=C6)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]

InChI

InChI=1S/C40H36N12O26S6/c53-31(54)15-51(16-32(55)56)39-47-35(45-37(49-39)43-25-13-23(79(61,62)63)7-9-27(25)81(67,68)69)41-21-5-3-19(29(11-21)83(73,74)75)1-2-20-4-6-22(12-30(20)84(76,77)78)42-36-46-38(50-40(48-36)52(17-33(57)58)18-34(59)60)44-26-14-24(80(64,65)66)8-10-28(26)82(70,71)72/h1-14H,15-18H2,(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H2,41,43,45,47,49)(H2,42,44,46,48,50)/p-10/b2-1+