disodium 2-[(E)-2-[4-[[4-(dimethylamino)-6-(ethoxymethylamino)-1,3,5-triazin-2-yl]amino]-2-oxidanidylperoxysulfanyl-phenyl]ethenyl]-5-[[4-(dimethylamino)-6-(propanoylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonate

Systemtic Name: disodium 2-[(E)-2-[4-[[4-(dimethylamino)-6-(ethoxymethylamino)-1,3,5-triazin-2-yl]amino]-2-oxidanidylperoxysulfanyl-phenyl]ethenyl]-5-[[4-(dimethylamino)-6-(propanoylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonate Openeye Name: disodium 2-[(E)-2-[4-[[4-(dimethylamino)-6-(ethoxymethylamino)-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanyl-phenyl]vinyl]-5-[[4-(dimethylamino)-6-(propanoylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonate CAS Name: disodium 2-[(E)-2-[4-[[4-(dimethylamino)-6-(ethoxymethylamino)-1,3,5-triazin-2-yl]amino]-2-(oxidodioxythio)phenyl]ethenyl]-5-[[4-(dimethylamino)-6-(1-oxopropylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonate IUPAC Name: disodium 2-[(E)-2-[4-[[4-(dimethylamino)-6-(ethoxymethylamino)-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]-5-[[4-(dimethylamino)-6-(propanoylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonate Traditional Name: disodium 2-[(E)-2-[4-[[4-(dimethylamino)-6-(ethoxymethylamino)-s-triazin-2-yl]amino]-2-(oxidoperoxythio)phenyl]vinyl]-5-[[4-(dimethylamino)-6-propionamido-s-triazin-2-yl]amino]besylate Formula: C30H36N12Na2O8S2 MolecularWeight: 802.79198

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)NC1=NC(=NC(=N1)NC2=CC(=C(C=C2)C=CC3=C(C=C(C=C3)NC4=NC(=NC(=N4)N(C)C)NCOCC)SOO[O-])S(=O)(=O)[O-])N(C)C.[Na+].[Na+]

Isomeric SMILES

CCC(=O)NC1=NC(=NC(=N1)NC2=CC(=C(C=C2)/C=C/C3=C(C=C(C=C3)NC4=NC(=NC(=N4)N(C)C)NCOCC)SOO[O-])S(=O)(=O)[O-])N(C)C.[Na+].[Na+]

InChI

InChI=1S/C30H38N12O8S2.2Na/c1-7-24(43)34-28-36-27(39-30(40-28)42(5)6)33-21-14-12-19(23(16-21)52(45,46)47)10-9-18-11-13-20(15-22(18)51-50-49-44)32-26-35-25(31-17-48-8-2)37-29(38-26)41(3)4;;/h9-16,44H,7-8,17H2,1-6H3,(H,45,46,47)(H2,31,32,35,37,38)(H2,33,34,36,39,40,43);;/q;2*+1/p-2/b10-9+;;