tetrasodium 2-[[5-[3-[3-[[bis(2-oxidanidyl-2-oxidanylidene-ethyl)amino]methyl]-5-methyl-4-oxidanyl-phenyl]-1,1-bis(oxidanylidene)-2,1$l^{6}-benzoxathiol-3-yl]-3-methyl-2-oxidanyl-phenyl]methyl-(2-oxidanidyl-2-oxidanylidene-ethyl)amino]ethanoate

Systemtic Name: tetrasodium 2-[[5-[3-[3-[[bis(2-oxidanidyl-2-oxidanylidene-ethyl)amino]methyl]-5-methyl-4-oxidanyl-phenyl]-1,1-bis(oxidanylidene)-2,1$l^{6}-benzoxathiol-3-yl]-3-methyl-2-oxidanyl-phenyl]methyl-(2-oxidanidyl-2-oxidanylidene-ethyl)amino]ethanoate Openeye Name: tetrasodium 2-[[5-[3-[3-[[bis(2-oxido-2-oxo-ethyl)amino]methyl]-4-hydroxy-5-methyl-phenyl]-1,1-dioxo-2,1$l^{6}-benzoxathiol-3-yl]-2-hydroxy-3-methyl-phenyl]methyl-(2-oxido-2-oxo-ethyl)amino]acetate CAS Name: tetrasodium 2-[[5-[3-[3-[[bis(2-oxido-2-oxoethyl)amino]methyl]-4-hydroxy-5-methylphenyl]-1,1-dioxo-2,1$l^{6}-benzoxathiol-3-yl]-2-hydroxy-3-methylphenyl]methyl-(2-oxido-2-oxoethyl)amino]acetate IUPAC Name: tetrasodium 2-[[5-[3-[3-[[bis(2-oxido-2-oxoethyl)amino]methyl]-4-hydroxy-5-methylphenyl]-1,1-dioxo-2,1$l^{6}-benzoxathiol-3-yl]-2-hydroxy-3-methylphenyl]methyl-(2-oxido-2-oxoethyl)amino]acetate Traditional Name: tetrasodium 2-[[5-[3-[3-[[bis(2-keto-2-oxido-ethyl)amino]methyl]-4-hydroxy-5-methyl-phenyl]-1,1-diketo-2,1$l^{6}-benzoxathiol-3-yl]-2-hydroxy-3-methyl-benzyl]-(2-keto-2-oxido-ethyl)amino]acetate Formula: C31H28N2Na4O13S MolecularWeight: 760.5837

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC(=C1)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C(=C4)CN(CC(=O)[O-])CC(=O)[O-])O)C)CN(CC(=O)[O-])CC(=O)[O-])O.[Na+].[Na+].[Na+].[Na+]

Isomeric SMILES

CC1=C(C(=CC(=C1)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C(=C4)CN(CC(=O)[O-])CC(=O)[O-])O)C)CN(CC(=O)[O-])CC(=O)[O-])O.[Na+].[Na+].[Na+].[Na+]

InChI

InChI=1S/C31H32N2O13S.4Na/c1-17-7-21(9-19(29(17)42)11-32(13-25(34)35)14-26(36)37)31(23-5-3-4-6-24(23)47(44,45)46-31)22-8-18(2)30(43)20(10-22)12-33(15-27(38)39)16-28(40)41;;;;/h3-10,42-43H,11-16H2,1-2H3,(H,34,35)(H,36,37)(H,38,39)(H,40,41);;;;/q;4*+1/p-4