tetrasodium 2-[[(3Z)-3-[[3-[[bis(2-oxidanidyl-2-oxidanylidene-ethyl)amino]methyl]-2-methyl-4-oxidanyl-5-propan-2-yl-phenyl]-(2-sulfonatophenyl)methylidene]-2-methyl-6-oxidanylidene-5-propan-2-yl-cyclohexa-1,4-dien-1-yl]methyl-(carboxymethyl)amino]ethanoate

Systemtic Name: tetrasodium 2-[[(3Z)-3-[[3-[[bis(2-oxidanidyl-2-oxidanylidene-ethyl)amino]methyl]-2-methyl-4-oxidanyl-5-propan-2-yl-phenyl]-(2-sulfonatophenyl)methylidene]-2-methyl-6-oxidanylidene-5-propan-2-yl-cyclohexa-1,4-dien-1-yl]methyl-(carboxymethyl)amino]ethanoate Openeye Name: tetrasodium 2-[[(3Z)-3-[[3-[[bis(2-oxido-2-oxo-ethyl)amino]methyl]-4-hydroxy-5-isopropyl-2-methyl-phenyl]-(2-sulfonatophenyl)methylene]-5-isopropyl-2-methyl-6-oxo-cyclohexa-1,4-dien-1-yl]methyl-(carboxymethyl)amino]acetate CAS Name: tetrasodium 2-[[(3Z)-3-[[3-[[bis(2-oxido-2-oxoethyl)amino]methyl]-4-hydroxy-2-methyl-5-propan-2-ylphenyl]-(2-sulfonatophenyl)methylidene]-2-methyl-6-oxo-5-propan-2-yl-1-cyclohexa-1,4-dienyl]methyl-(carboxymethyl)amino]acetate IUPAC Name: tetrasodium 2-[[(3Z)-3-[[3-[[bis(2-oxido-2-oxoethyl)amino]methyl]-4-hydroxy-2-methyl-5-propan-2-ylphenyl]-(2-sulfonatophenyl)methylidene]-2-methyl-6-oxo-5-propan-2-ylcyclohexa-1,4-dien-1-yl]methyl-(carboxymethyl)amino]acetate Traditional Name: tetrasodium 2-[[(3Z)-3-[[3-[[bis(2-keto-2-oxido-ethyl)amino]methyl]-4-hydroxy-5-isopropyl-2-methyl-phenyl]-(2-sulfonatophenyl)methylene]-5-isopropyl-6-keto-2-methyl-cyclohexa-1,4-dien-1-yl]methyl-(carboxymethyl)amino]acetate Formula: C37H40N2Na4O13S MolecularWeight: 844.74318

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=C(C=C1C(=C2C=C(C(=O)C(=C2C)CN(CC(=O)O)CC(=O)[O-])C(C)C)C3=CC=CC=C3S(=O)(=O)[O-])C(C)C)O)CN(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Na+]

Isomeric SMILES

CC1=C(C(=C(C=C1/C(=C/2\C=C(C(=O)C(=C2C)CN(CC(=O)O)CC(=O)[O-])C(C)C)/C3=CC=CC=C3S(=O)(=O)[O-])C(C)C)O)CN(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Na+]

InChI

InChI=1S/C37H44N2O13S.4Na/c1-19(2)24-11-26(21(5)28(36(24)48)13-38(15-31(40)41)16-32(42)43)35(23-9-7-8-10-30(23)53(50,51)52)27-12-25(20(3)4)37(49)29(22(27)6)14-39(17-33(44)45)18-34(46)47;;;;/h7-12,19-20,48H,13-18H2,1-6H3,(H,40,41)(H,42,43)(H,44,45)(H,46,47)(H,50,51,52);;;;/q;4*+1/p-4/b35-27+;;;;