tetrasodium 5-[[4-[3,4-bis(oxidanyl)butylamino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[3,4-bis(oxidanyl)butylamino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonato-phenyl]ethenyl]benzenesulfonate

Systemtic Name: tetrasodium 5-[[4-[3,4-bis(oxidanyl)butylamino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[3,4-bis(oxidanyl)butylamino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonato-phenyl]ethenyl]benzenesulfonate Openeye Name: tetrasodium 5-[[4-(3,4-dihydroxybutylamino)-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(3,4-dihydroxybutylamino)-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonato-phenyl]vinyl]benzenesulfonate CAS Name: tetrasodium 5-[[4-(3,4-dihydroxybutylamino)-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(3,4-dihydroxybutylamino)-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate IUPAC Name: tetrasodium 5-[[4-(3,4-dihydroxybutylamino)-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(3,4-dihydroxybutylamino)-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate Traditional Name: tetrasodium 5-[[4-(3,4-dihydroxybutylamino)-6-(2-sulfonatoethylamino)-s-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(3,4-dihydroxybutylamino)-6-(2-sulfonatoethylamino)-s-triazin-2-yl]amino]-2-sulfonato-phenyl]vinyl]besylate Formula: C32H40N12Na4O16S4 MolecularWeight: 1068.94988

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1NC2=NC(=NC(=N2)NCCS(=O)(=O)[O-])NCCC(CO)O)S(=O)(=O)[O-])C=CC3=C(C=C(C=C3)NC4=NC(=NC(=N4)NCCS(=O)(=O)[O-])NCCC(CO)O)S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]

Isomeric SMILES

C1=CC(=C(C=C1NC2=NC(=NC(=N2)NCCS(=O)(=O)[O-])NCCC(CO)O)S(=O)(=O)[O-])/C=C/C3=C(C=C(C=C3)NC4=NC(=NC(=N4)NCCS(=O)(=O)[O-])NCCC(CO)O)S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]

InChI

InChI=1S/C32H44N12O16S4.4Na/c45-17-23(47)7-9-33-27-39-29(35-11-13-61(49,50)51)43-31(41-27)37-21-5-3-19(25(15-21)63(55,56)57)1-2-20-4-6-22(16-26(20)64(58,59)60)38-32-42-28(34-10-8-24(48)18-46)40-30(44-32)36-12-14-62(52,53)54;;;;/h1-6,15-16,23-24,45-48H,7-14,17-18H2,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H3,33,35,37,39,41,43)(H3,34,36,38,40,42,44);;;;/q;4*+1/p-4/b2-1+;;;;