5-[[4-(4-methylpiperazin-1-yl)-6-phenylazanyl-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(4-methylpiperazin-1-yl)-6-phenylazanyl-1,3,5-triazin-2-yl]amino]-2-sulfo-phenyl]ethenyl]benzenesulfonic acid

Systemtic Name: 5-[[4-(4-methylpiperazin-1-yl)-6-phenylazanyl-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(4-methylpiperazin-1-yl)-6-phenylazanyl-1,3,5-triazin-2-yl]amino]-2-sulfo-phenyl]ethenyl]benzenesulfonic acid Openeye Name: 5-[[4-anilino-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-2-sulfo-phenyl]vinyl]benzenesulfonic acid CAS Name: 5-[[4-anilino-6-(4-methyl-1-piperazinyl)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(4-methyl-1-piperazinyl)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid IUPAC Name: 5-[[4-anilino-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid Traditional Name: 5-[[4-anilino-6-(4-methylpiperazino)-s-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(4-methylpiperazino)-s-triazin-2-yl]amino]-2-sulfo-phenyl]vinyl]besylic acid Formula: C42H46N14O6S2 MolecularWeight: 907.03484

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Descriptors Computed from Structure

Canonical SMILES:

CN1CCN(CC1)C2=NC(=NC(=N2)NC3=CC(=C(C=C3)C=CC4=C(C=C(C=C4)NC5=NC(=NC(=N5)NC6=CC=CC=C6)N7CCN(CC7)C)S(=O)(=O)O)S(=O)(=O)O)NC8=CC=CC=C8

Isomeric SMILES

CN1CCN(CC1)C2=NC(=NC(=N2)NC3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)NC5=NC(=NC(=N5)NC6=CC=CC=C6)N7CCN(CC7)C)S(=O)(=O)O)S(=O)(=O)O)NC8=CC=CC=C8

InChI

InChI=1S/C42H46N14O6S2/c1-53-19-23-55(24-20-53)41-49-37(43-31-9-5-3-6-10-31)47-39(51-41)45-33-17-15-29(35(27-33)63(57,58)59)13-14-30-16-18-34(28-36(30)64(60,61)62)46-40-48-38(44-32-11-7-4-8-12-32)50-42(52-40)56-25-21-54(2)22-26-56/h3-18,27-28H,19-26H2,1-2H3,(H,57,58,59)(H,60,61,62)(H2,43,45,47,49,51)(H2,44,46,48,50,52)/b14-13+