2-[(E)-2-[4-[[4-(dimethylamino)-6-(ethoxymethylamino)-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-5-[[4-(dimethylamino)-6-(propanoylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid

Systemtic Name: 2-[(E)-2-[4-[[4-(dimethylamino)-6-(ethoxymethylamino)-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-5-[[4-(dimethylamino)-6-(propanoylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid Openeye Name: 2-[(E)-2-[4-[[4-(dimethylamino)-6-(ethoxymethylamino)-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]vinyl]-5-[[4-(dimethylamino)-6-(propanoylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid CAS Name: 2-[(E)-2-[4-[[4-(dimethylamino)-6-(ethoxymethylamino)-1,3,5-triazin-2-yl]amino]-2-(trioxidanylthio)phenyl]ethenyl]-5-[[4-(dimethylamino)-6-(1-oxopropylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid IUPAC Name: 2-[(E)-2-[4-[[4-(dimethylamino)-6-(ethoxymethylamino)-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-5-[[4-(dimethylamino)-6-(propanoylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid Traditional Name: 2-[(E)-2-[4-[[4-(dimethylamino)-6-(ethoxymethylamino)-s-triazin-2-yl]amino]-2-(trioxidanylthio)phenyl]vinyl]-5-[[4-(dimethylamino)-6-propionamido-s-triazin-2-yl]amino]besylic acid Formula: C30H38N12O8S2 MolecularWeight: 758.82832

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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)SOOO)S(=O)(=O)O)N(C)C

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)SOOO)S(=O)(=O)O)N(C)C

InChI

InChI=1S/C30H38N12O8S2/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)/b10-9+