tetrasodium 5-[[4-[3-(hydroxymethyl)pyrrolidin-1-yl]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[3-(hydroxymethyl)pyrrolidin-1-yl]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonato-phenyl]ethenyl]benzenesulfonate

Systemtic Name: tetrasodium 5-[[4-[3-(hydroxymethyl)pyrrolidin-1-yl]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[3-(hydroxymethyl)pyrrolidin-1-yl]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonato-phenyl]ethenyl]benzenesulfonate Openeye Name: tetrasodium 5-[[4-[3-(hydroxymethyl)pyrrolidin-1-yl]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[3-(hydroxymethyl)pyrrolidin-1-yl]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonato-phenyl]vinyl]benzenesulfonate CAS Name: tetrasodium 5-[[4-[3-(hydroxymethyl)-1-pyrrolidinyl]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[3-(hydroxymethyl)-1-pyrrolidinyl]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate IUPAC Name: tetrasodium 5-[[4-[3-(hydroxymethyl)pyrrolidin-1-yl]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[3-(hydroxymethyl)pyrrolidin-1-yl]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate Traditional Name: tetrasodium 5-[[4-(3-methylolpyrrolidino)-6-(2-sulfonatoethylamino)-s-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(3-methylolpyrrolidino)-6-(2-sulfonatoethylamino)-s-triazin-2-yl]amino]-2-sulfonato-phenyl]vinyl]besylate Formula: C34H40N12Na4O14S4 MolecularWeight: 1060.97248

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC1CO)C2=NC(=NC(=N2)NCCS(=O)(=O)[O-])NC3=CC(=C(C=C3)C=CC4=C(C=C(C=C4)NC5=NC(=NC(=N5)N6CCC(C6)CO)NCCS(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]

Isomeric SMILES

C1CN(CC1CO)C2=NC(=NC(=N2)NCCS(=O)(=O)[O-])NC3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)NC5=NC(=NC(=N5)N6CCC(C6)CO)NCCS(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]

InChI

InChI=1S/C34H44N12O14S4.4Na/c47-19-21-7-11-45(17-21)33-41-29(35-9-13-61(49,50)51)39-31(43-33)37-25-5-3-23(27(15-25)63(55,56)57)1-2-24-4-6-26(16-28(24)64(58,59)60)38-32-40-30(36-10-14-62(52,53)54)42-34(44-32)46-12-8-22(18-46)20-48;;;;/h1-6,15-16,21-22,47-48H,7-14,17-20H2,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H2,35,37,39,41,43)(H2,36,38,40,42,44);;;;/q;4*+1/p-4/b2-1+;;;;