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

Systemtic Name: 5-[[4-[[2-(hydroxymethyl)-4-oxidanyl-butyl]-methyl-amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[[2-(hydroxymethyl)-4-oxidanyl-butyl]-methyl-amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfo-phenyl]ethenyl]benzenesulfonic acid Openeye Name: 5-[[4-[[4-hydroxy-2-(hydroxymethyl)butyl]-methyl-amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[[4-hydroxy-2-(hydroxymethyl)butyl]-methyl-amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfo-phenyl]vinyl]benzenesulfonic acid CAS Name: 5-[[4-[[4-hydroxy-2-(hydroxymethyl)butyl]-methylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[[4-hydroxy-2-(hydroxymethyl)butyl]-methylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid IUPAC Name: 5-[[4-[[4-hydroxy-2-(hydroxymethyl)butyl]-methylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[[4-hydroxy-2-(hydroxymethyl)butyl]-methylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid Traditional Name: 5-[[4-[(4-hydroxy-2-methylol-butyl)-methyl-amino]-6-(2-sulfoethylamino)-s-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[(4-hydroxy-2-methylol-butyl)-methyl-amino]-6-(2-sulfoethylamino)-s-triazin-2-yl]amino]-2-sulfo-phenyl]vinyl]besylic acid Formula: C36H52N12O16S4 MolecularWeight: 1037.12888

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Descriptors Computed from Structure

Canonical SMILES:

CN(CC(CCO)CO)C1=NC(=NC(=N1)NCCS(=O)(=O)O)NC2=CC(=C(C=C2)C=CC3=C(C=C(C=C3)NC4=NC(=NC(=N4)N(C)CC(CCO)CO)NCCS(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O

Isomeric SMILES

CN(CC(CCO)CO)C1=NC(=NC(=N1)NCCS(=O)(=O)O)NC2=CC(=C(C=C2)/C=C/C3=C(C=C(C=C3)NC4=NC(=NC(=N4)N(C)CC(CCO)CO)NCCS(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C36H52N12O16S4/c1-47(19-23(21-51)9-13-49)35-43-31(37-11-15-65(53,54)55)41-33(45-35)39-27-7-5-25(29(17-27)67(59,60)61)3-4-26-6-8-28(18-30(26)68(62,63)64)40-34-42-32(38-12-16-66(56,57)58)44-36(46-34)48(2)20-24(22-52)10-14-50/h3-8,17-18,23-24,49-52H,9-16,19-22H2,1-2H3,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H2,37,39,41,43,45)(H2,38,40,42,44,46)/b4-3+