1-[(3-ethoxy-4-methoxy-phenyl)methyl]-4-(2-nitrophenyl)sulfonyl-piperazin-1-ium; 2-oxidanyl-2-oxidanylidene-ethanoate

Systemtic Name: 1-[(3-ethoxy-4-methoxy-phenyl)methyl]-4-(2-nitrophenyl)sulfonyl-piperazin-1-ium; 2-oxidanyl-2-oxidanylidene-ethanoate Openeye Name: 1-[(3-ethoxy-4-methoxy-phenyl)methyl]-4-(2-nitrophenyl)sulfonyl-piperazin-1-ium; 2-hydroxy-2-oxo-acetate CAS Name: 1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazin-1-ium; 2-hydroxy-2-oxoacetate IUPAC Name: 1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazin-1-ium; 2-hydroxy-2-oxoacetate Traditional Name: 1-(3-ethoxy-4-methoxy-benzyl)-4-(2-nitrophenyl)sulfonyl-piperazin-1-ium binoxalate Formula: C22H27N3O10S MolecularWeight: 525.52888

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=CC(=C1)C[NH+]2CCN(CC2)S(=O)(=O)C3=CC=CC=C3[N+](=O)[O-])OC.C(=O)(C(=O)[O-])O

Isomeric SMILES

CCOC1=C(C=CC(=C1)C[NH+]2CCN(CC2)S(=O)(=O)C3=CC=CC=C3[N+](=O)[O-])OC.C(=O)(C(=O)[O-])O

InChI

InChI=1S/C20H25N3O6S.C2H2O4/c1-3-29-19-14-16(8-9-18(19)28-2)15-21-10-12-22(13-11-21)30(26,27)20-7-5-4-6-17(20)23(24)25;3-1(4)2(5)6/h4-9,14H,3,10-13,15H2,1-2H3;(H,3,4)(H,5,6)