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

Systemtic Name: 5-[[4-[3,4-bis(oxidanyl)butyl-methyl-amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[3,4-bis(oxidanyl)butyl-methyl-amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfo-phenyl]ethenyl]benzenesulfonic acid Openeye Name: 5-[[4-[3,4-dihydroxybutyl(methyl)amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[3,4-dihydroxybutyl(methyl)amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfo-phenyl]vinyl]benzenesulfonic acid CAS Name: 5-[[4-[3,4-dihydroxybutyl(methyl)amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[3,4-dihydroxybutyl(methyl)amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid IUPAC Name: 5-[[4-[3,4-dihydroxybutyl(methyl)amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[3,4-dihydroxybutyl(methyl)amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid Traditional Name: 5-[[4-[3,4-dihydroxybutyl(methyl)amino]-6-(2-sulfoethylamino)-s-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[3,4-dihydroxybutyl(methyl)amino]-6-(2-sulfoethylamino)-s-triazin-2-yl]amino]-2-sulfo-phenyl]vinyl]besylic acid Formula: C34H48N12O16S4 MolecularWeight: 1009.07572

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Descriptors Computed from Structure

Canonical SMILES:

CN(CCC(CO)O)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)CCC(CO)O)NCCS(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O

Isomeric SMILES

CN(CCC(CO)O)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)CCC(CO)O)NCCS(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C34H48N12O16S4/c1-45(13-9-25(49)19-47)33-41-29(35-11-15-63(51,52)53)39-31(43-33)37-23-7-5-21(27(17-23)65(57,58)59)3-4-22-6-8-24(18-28(22)66(60,61)62)38-32-40-30(36-12-16-64(54,55)56)42-34(44-32)46(2)14-10-26(50)20-48/h3-8,17-18,25-26,47-50H,9-16,19-20H2,1-2H3,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H2,35,37,39,41,43)(H2,36,38,40,42,44)/b4-3+