5-[[4-[(2-methyl-3-oxidanyl-propyl)amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[(2-methyl-3-oxidanyl-propyl)amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfo-phenyl]ethenyl]benzenesulfonic acid

Systemtic Name: 5-[[4-[(2-methyl-3-oxidanyl-propyl)amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[(2-methyl-3-oxidanyl-propyl)amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfo-phenyl]ethenyl]benzenesulfonic acid Openeye Name: 5-[[4-[(3-hydroxy-2-methyl-propyl)amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[(3-hydroxy-2-methyl-propyl)amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfo-phenyl]vinyl]benzenesulfonic acid CAS Name: 5-[[4-[(3-hydroxy-2-methylpropyl)amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[(3-hydroxy-2-methylpropyl)amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid IUPAC Name: 5-[[4-[(3-hydroxy-2-methylpropyl)amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[(3-hydroxy-2-methylpropyl)amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid Traditional Name: 5-[[4-[(3-hydroxy-2-methyl-propyl)amino]-6-(2-sulfoethylamino)-s-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[(3-hydroxy-2-methyl-propyl)amino]-6-(2-sulfoethylamino)-s-triazin-2-yl]amino]-2-sulfo-phenyl]vinyl]besylic acid Formula: C32H44N12O14S4 MolecularWeight: 949.02376

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Descriptors Computed from Structure

Canonical SMILES:

CC(CNC1=NC(=NC(=N1)NCCS(=O)(=O)O)NC2=CC(=C(C=C2)C=CC3=C(C=C(C=C3)NC4=NC(=NC(=N4)NCC(C)CO)NCCS(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)CO

Isomeric SMILES

CC(CNC1=NC(=NC(=N1)NCCS(=O)(=O)O)NC2=CC(=C(C=C2)/C=C/C3=C(C=C(C=C3)NC4=NC(=NC(=N4)NCC(C)CO)NCCS(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)CO

InChI

InChI=1S/C32H44N12O14S4/c1-19(17-45)15-35-29-39-27(33-9-11-59(47,48)49)41-31(43-29)37-23-7-5-21(25(13-23)61(53,54)55)3-4-22-6-8-24(14-26(22)62(56,57)58)38-32-42-28(34-10-12-60(50,51)52)40-30(44-32)36-16-20(2)18-46/h3-8,13-14,19-20,45-46H,9-12,15-18H2,1-2H3,(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H3,33,35,37,39,41,43)(H3,34,36,38,40,42,44)/b4-3+