tetrasodium 5-[[4-[methyl-[2,3,4,5,6-pentakis(oxidanyl)hexyl]amino]-6-[methyl(2-sulfonatoethyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[methyl-[2,3,4,5,6-pentakis(oxidanyl)hexyl]amino]-6-[methyl(2-sulfonatoethyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfinatooxy-phenyl]ethenyl]benzenesulfonate

Systemtic Name: tetrasodium 5-[[4-[methyl-[2,3,4,5,6-pentakis(oxidanyl)hexyl]amino]-6-[methyl(2-sulfonatoethyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[methyl-[2,3,4,5,6-pentakis(oxidanyl)hexyl]amino]-6-[methyl(2-sulfonatoethyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfinatooxy-phenyl]ethenyl]benzenesulfonate Openeye Name: tetrasodium 5-[[4-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-6-[methyl(2-sulfonatoethyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-6-[methyl(2-sulfonatoethyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfinatooxy-phenyl]vinyl]benzenesulfonate CAS Name: tetrasodium 5-[[4-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-6-[methyl(2-sulfonatoethyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-6-[methyl(2-sulfonatoethyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfinatooxyphenyl]ethenyl]benzenesulfonate IUPAC Name: tetrasodium 5-[[4-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-6-[methyl(2-sulfonatoethyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-6-[methyl(2-sulfonatoethyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfinatooxyphenyl]ethenyl]benzenesulfonate Traditional Name: tetrasodium 5-[[4-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-6-[methyl(2-sulfonatoethyl)amino]-s-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-6-[methyl(2-sulfonatoethyl)amino]-s-triazin-2-yl]amino]-2-sulfito-phenyl]vinyl]besylate Formula: C40H56N12Na4O22S4 MolecularWeight: 1277.15892

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Descriptors Computed from Structure

Canonical SMILES:

CN(CCS(=O)(=O)[O-])C1=NC(=NC(=N1)NC2=CC(=C(C=C2)C=CC3=C(C=C(C=C3)NC4=NC(=NC(=N4)N(C)CC(C(C(C(CO)O)O)O)O)N(C)CCS(=O)(=O)[O-])S(=O)(=O)[O-])OS(=O)[O-])N(C)CC(C(C(C(CO)O)O)O)O.[Na+].[Na+].[Na+].[Na+]

Isomeric SMILES

CN(CCS(=O)(=O)[O-])C1=NC(=NC(=N1)NC2=CC(=C(C=C2)/C=C/C3=C(C=C(C=C3)NC4=NC(=NC(=N4)N(C)CC(C(C(C(CO)O)O)O)O)N(C)CCS(=O)(=O)[O-])S(=O)(=O)[O-])OS(=O)[O-])N(C)CC(C(C(C(CO)O)O)O)O.[Na+].[Na+].[Na+].[Na+]

InChI

InChI=1S/C40H60N12O22S4.4Na/c1-49(11-13-76(65,66)67)37-43-35(45-39(47-37)51(3)17-25(55)31(59)33(61)27(57)19-53)41-23-9-7-21(29(15-23)74-75(63)64)5-6-22-8-10-24(16-30(22)78(71,72)73)42-36-44-38(50(2)12-14-77(68,69)70)48-40(46-36)52(4)18-26(56)32(60)34(62)28(58)20-54;;;;/h5-10,15-16,25-28,31-34,53-62H,11-14,17-20H2,1-4H3,(H,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,41,43,45,47)(H,42,44,46,48);;;;/q;4*+1/p-4/b6-5+;;;;