5-[[4-[bis(1-hydroxyethyl)amino]-1,3,5-triazin-2-yl]-[(4-sulfophenyl)amino]amino]-2-[(E)-2-[4-[[4-[bis(1-hydroxyethyl)amino]-1,3,5-triazin-2-yl]-[(4-sulfophenyl)amino]amino]-2-sulfo-phenyl]ethenyl]benzenesulfonic acid

Systemtic Name: 5-[[4-[bis(1-hydroxyethyl)amino]-1,3,5-triazin-2-yl]-[(4-sulfophenyl)amino]amino]-2-[(E)-2-[4-[[4-[bis(1-hydroxyethyl)amino]-1,3,5-triazin-2-yl]-[(4-sulfophenyl)amino]amino]-2-sulfo-phenyl]ethenyl]benzenesulfonic acid Openeye Name: 5-[[4-[bis(1-hydroxyethyl)amino]-1,3,5-triazin-2-yl]-(4-sulfoanilino)amino]-2-[(E)-2-[4-[[4-[bis(1-hydroxyethyl)amino]-1,3,5-triazin-2-yl]-(4-sulfoanilino)amino]-2-sulfo-phenyl]vinyl]benzenesulfonic acid CAS Name: 5-[[4-[bis(1-hydroxyethyl)amino]-1,3,5-triazin-2-yl]-(4-sulfoanilino)amino]-2-[(E)-2-[4-[[4-[bis(1-hydroxyethyl)amino]-1,3,5-triazin-2-yl]-(4-sulfoanilino)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid IUPAC Name: 5-[[4-[bis(1-hydroxyethyl)amino]-1,3,5-triazin-2-yl]-(4-sulfoanilino)amino]-2-[(E)-2-[4-[[4-[bis(1-hydroxyethyl)amino]-1,3,5-triazin-2-yl]-(4-sulfoanilino)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid Traditional Name: 5-[[4-[bis(1-hydroxyethyl)amino]-s-triazin-2-yl]-(4-sulfoanilino)amino]-2-[(E)-2-[4-[[4-[bis(1-hydroxyethyl)amino]-s-triazin-2-yl]-(4-sulfoanilino)amino]-2-sulfo-phenyl]vinyl]besylic acid Formula: C40H44N12O16S4 MolecularWeight: 1077.10816

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Descriptors Computed from Structure

Canonical SMILES:

CC(N(C1=NC=NC(=N1)N(C2=CC(=C(C=C2)C=CC3=C(C=C(C=C3)N(C4=NC(=NC=N4)N(C(C)O)C(C)O)NC5=CC=C(C=C5)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)NC6=CC=C(C=C6)S(=O)(=O)O)C(C)O)O

Isomeric SMILES

CC(N(C1=NC=NC(=N1)N(C2=CC(=C(C=C2)/C=C/C3=C(C=C(C=C3)N(C4=NC(=NC=N4)N(C(C)O)C(C)O)NC5=CC=C(C=C5)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)NC6=CC=C(C=C6)S(=O)(=O)O)C(C)O)O

InChI

InChI=1S/C40H44N12O16S4/c1-23(53)49(24(2)54)37-41-21-43-39(45-37)51(47-29-9-15-33(16-10-29)69(57,58)59)31-13-7-27(35(19-31)71(63,64)65)5-6-28-8-14-32(20-36(28)72(66,67)68)52(48-30-11-17-34(18-12-30)70(60,61)62)40-44-22-42-38(46-40)50(25(3)55)26(4)56/h5-26,47-48,53-56H,1-4H3,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)/b6-5+