copper trisodium 5-acetamido-3-[[5-methyl-2-oxidanidyl-4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]-4-oxidanidyl-naphthalene-2,7-disulfonate

Systemtic Name: copper trisodium 5-acetamido-3-[[5-methyl-2-oxidanidyl-4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]-4-oxidanidyl-naphthalene-2,7-disulfonate Openeye Name: copper trisodium 5-acetamido-3-[5-methyl-2-oxido-4-(2-sulfonatooxyethylsulfonyl)phenyl]azo-4-oxido-naphthalene-2,7-disulfonate CAS Name: copper trisodium 5-acetamido-3-[5-methyl-2-oxido-4-(2-sulfonatooxyethylsulfonyl)phenyl]azo-4-oxidonaphthalene-2,7-disulfonate IUPAC Name: copper trisodium 5-acetamido-3-[[5-methyl-2-oxido-4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]-4-oxidonaphthalene-2,7-disulfonate Traditional Name: cupric trisodium 5-acetamido-3-[5-methyl-2-oxido-4-(2-sulfatoethylsulfonyl)phenyl]azo-4-oxido-naphthalene-2,7-disulfonate Formula: C21H16CuN3Na3O15S4 MolecularWeight: 811.13815

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1S(=O)(=O)CCOS(=O)(=O)[O-])[O-])N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])NC(=O)C)[O-].[Na+].[Na+].[Na+].[Cu+2]

Isomeric SMILES

CC1=CC(=C(C=C1S(=O)(=O)CCOS(=O)(=O)[O-])[O-])N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])NC(=O)C)[O-].[Na+].[Na+].[Na+].[Cu+2]

InChI

InChI=1S/C21H21N3O15S4.Cu.3Na/c1-10-5-14(16(26)9-17(10)40(28,29)4-3-39-43(36,37)38)23-24-20-18(42(33,34)35)7-12-6-13(41(30,31)32)8-15(22-11(2)25)19(12)21(20)27;;;;/h5-9,26-27H,3-4H2,1-2H3,(H,22,25)(H,30,31,32)(H,33,34,35)(H,36,37,38);;;;/q;+2;3*+1/p-5