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

Systemtic Name: 5-[[4-[2-(hydroxymethyl)butylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-(hydroxymethyl)butylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfo-phenyl]ethenyl]benzenesulfonic acid Openeye Name: 5-[[4-[2-(hydroxymethyl)butylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-(hydroxymethyl)butylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfo-phenyl]vinyl]benzenesulfonic acid CAS Name: 5-[[4-[2-(hydroxymethyl)butylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-(hydroxymethyl)butylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid IUPAC Name: 5-[[4-[2-(hydroxymethyl)butylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-(hydroxymethyl)butylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid Traditional Name: 5-[[4-(2-methylolbutylamino)-6-(2-sulfoethylamino)-s-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(2-methylolbutylamino)-6-(2-sulfoethylamino)-s-triazin-2-yl]amino]-2-sulfo-phenyl]vinyl]besylic acid Formula: C34H48N12O14S4 MolecularWeight: 977.07692

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C34H48N12O14S4/c1-3-21(19-47)17-37-31-41-29(35-11-13-61(49,50)51)43-33(45-31)39-25-9-7-23(27(15-25)63(55,56)57)5-6-24-8-10-26(16-28(24)64(58,59)60)40-34-44-30(36-12-14-62(52,53)54)42-32(46-34)38-18-22(4-2)20-48/h5-10,15-16,21-22,47-48H,3-4,11-14,17-20H2,1-2H3,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H3,35,37,39,41,43,45)(H3,36,38,40,42,44,46)/b6-5+