disodium 3,5-bis(azanyl)-2-[(E)-2-(4-azanyl-2-sulfonato-phenyl)-1,2-bis[4-(methylamino)-6-phenylazanyl-2H-1,3,5-triazin-1-yl]ethenyl]benzenesulfonate

Systemtic Name: disodium 3,5-bis(azanyl)-2-[(E)-2-(4-azanyl-2-sulfonato-phenyl)-1,2-bis[4-(methylamino)-6-phenylazanyl-2H-1,3,5-triazin-1-yl]ethenyl]benzenesulfonate Openeye Name: disodium 3,5-diamino-2-[(E)-2-(4-amino-2-sulfonato-phenyl)-1,2-bis[6-anilino-4-(methylamino)-2H-1,3,5-triazin-1-yl]vinyl]benzenesulfonate CAS Name: disodium 3,5-diamino-2-[(E)-2-(4-amino-2-sulfonatophenyl)-1,2-bis[6-anilino-4-(methylamino)-2H-1,3,5-triazin-1-yl]ethenyl]benzenesulfonate IUPAC Name: disodium 3,5-diamino-2-[(E)-2-(4-amino-2-sulfonatophenyl)-1,2-bis[6-anilino-4-(methylamino)-2H-1,3,5-triazin-1-yl]ethenyl]benzenesulfonate Traditional Name: disodium 3,5-diamino-2-[(E)-2-(4-amino-2-sulfonato-phenyl)-1,2-bis[6-anilino-4-(methylamino)-2H-s-triazin-1-yl]vinyl]besylate Formula: C34H35N13Na2O6S2 MolecularWeight: 831.83474

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CNC1=NCN(C(=N1)NC2=CC=CC=C2)C(=C(C3=C(C=C(C=C3S(=O)(=O)[O-])N)N)N4CN=C(N=C4NC5=CC=CC=C5)NC)C6=C(C=C(C=C6)N)S(=O)(=O)[O-].[Na+].[Na+]

Isomeric SMILES

CNC1=NCN(C(=N1)NC2=CC=CC=C2)/C(=C(\C3=C(C=C(C=C3S(=O)(=O)[O-])N)N)/N4CN=C(N=C4NC5=CC=CC=C5)NC)/C6=C(C=C(C=C6)N)S(=O)(=O)[O-].[Na+].[Na+]

InChI

InChI=1S/C34H37N13O6S2.2Na/c1-38-31-40-18-46(33(44-31)42-22-9-5-3-6-10-22)29(24-14-13-20(35)16-26(24)54(48,49)50)30(28-25(37)15-21(36)17-27(28)55(51,52)53)47-19-41-32(39-2)45-34(47)43-23-11-7-4-8-12-23;;/h3-17H,18-19,35-37H2,1-2H3,(H,48,49,50)(H,51,52,53)(H2,38,40,42,44)(H2,39,41,43,45);;/q;2*+1/p-2/b30-29+;;