2-[[4-[[4-[(E)-2-[4-[[4-[carboxymethyl(methyl)amino]-6-[(2,5-disulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfo-phenyl]ethenyl]-3-sulfo-phenyl]amino]-6-[(2,5-disulfophenyl)amino]-1,3,5-triazin-2-yl]-methyl-amino]ethanoic acid

Systemtic Name: 2-[[4-[[4-[(E)-2-[4-[[4-[carboxymethyl(methyl)amino]-6-[(2,5-disulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfo-phenyl]ethenyl]-3-sulfo-phenyl]amino]-6-[(2,5-disulfophenyl)amino]-1,3,5-triazin-2-yl]-methyl-amino]ethanoic acid Openeye Name: 2-[[4-[4-[(E)-2-[4-[[4-[carboxymethyl(methyl)amino]-6-(2,5-disulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfo-phenyl]vinyl]-3-sulfo-anilino]-6-(2,5-disulfoanilino)-1,3,5-triazin-2-yl]-methyl-amino]acetic acid CAS Name: 2-[[4-[4-[(E)-2-[4-[[4-[carboxymethyl(methyl)amino]-6-(2,5-disulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-(2,5-disulfoanilino)-1,3,5-triazin-2-yl]-methylamino]acetic acid IUPAC Name: 2-[[4-[4-[(E)-2-[4-[[4-[carboxymethyl(methyl)amino]-6-(2,5-disulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-(2,5-disulfoanilino)-1,3,5-triazin-2-yl]-methylamino]acetic acid Traditional Name: 2-[[4-[4-[(E)-2-[4-[[4-[carboxymethyl(methyl)amino]-6-(2,5-disulfoanilino)-s-triazin-2-yl]amino]-2-sulfo-phenyl]vinyl]-3-sulfo-anilino]-6-(2,5-disulfoanilino)-s-triazin-2-yl]-methyl-amino]acetic acid Formula: C38H36N12O22S6 MolecularWeight: 1205.14964

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Descriptors Computed from Structure

Canonical SMILES:

CN(CC(=O)O)C1=NC(=NC(=N1)NC2=C(C=CC(=C2)S(=O)(=O)O)S(=O)(=O)O)NC3=CC(=C(C=C3)C=CC4=C(C=C(C=C4)NC5=NC(=NC(=N5)N(C)CC(=O)O)NC6=C(C=CC(=C6)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O

Isomeric SMILES

CN(CC(=O)O)C1=NC(=NC(=N1)NC2=C(C=CC(=C2)S(=O)(=O)O)S(=O)(=O)O)NC3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)NC5=NC(=NC(=N5)N(C)CC(=O)O)NC6=C(C=CC(=C6)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C38H36N12O22S6/c1-49(17-31(51)52)37-45-33(43-35(47-37)41-25-15-23(73(55,56)57)9-11-27(25)75(61,62)63)39-21-7-5-19(29(13-21)77(67,68)69)3-4-20-6-8-22(14-30(20)78(70,71)72)40-34-44-36(48-38(46-34)50(2)18-32(53)54)42-26-16-24(74(58,59)60)10-12-28(26)76(64,65)66/h3-16H,17-18H2,1-2H3,(H,51,52)(H,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H2,39,41,43,45,47)(H2,40,42,44,46,48)/b4-3+