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

Systemtic Name: tetrasodium 5-[[4-(2-oxidanidylperoxysulfanylethylamino)-6-(3-oxidanylpropylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(3-oxidanylpropylamino)-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonato-phenyl]ethenyl]benzenesulfonate Openeye Name: tetrasodium 5-[[4-(3-hydroxypropylamino)-6-(2-oxidoperoxysulfanylethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(3-hydroxypropylamino)-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonato-phenyl]vinyl]benzenesulfonate CAS Name: tetrasodium 5-[[4-(3-hydroxypropylamino)-6-[2-(oxidodioxythio)ethylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(3-hydroxypropylamino)-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate IUPAC Name: tetrasodium 5-[[4-(3-hydroxypropylamino)-6-(2-oxidoperoxysulfanylethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(3-hydroxypropylamino)-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate Traditional Name: tetrasodium 5-[[4-(3-hydroxypropylamino)-6-[2-(oxidoperoxythio)ethylamino]-s-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(3-hydroxypropylamino)-6-(2-sulfonatoethylamino)-s-triazin-2-yl]amino]-2-sulfonato-phenyl]vinyl]besylate Formula: C30H36N12Na4O14S4 MolecularWeight: 1008.89792

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C30H40N12O14S4.4Na/c43-13-1-9-31-25-37-27(33-11-15-57-56-55-45)41-29(39-25)35-21-7-5-19(23(17-21)59(49,50)51)3-4-20-6-8-22(18-24(20)60(52,53)54)36-30-40-26(32-10-2-14-44)38-28(42-30)34-12-16-58(46,47)48;;;;/h3-8,17-18,43-45H,1-2,9-16H2,(H,46,47,48)(H,49,50,51)(H,52,53,54)(H3,31,33,35,37,39,41)(H3,32,34,36,38,40,42);;;;/q;4*+1/p-4/b4-3+;;;;