ethanedioic acid; 1-[(4-methylsulfanylphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine

Systemtic Name: ethanedioic acid; 1-[(4-methylsulfanylphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine Openeye Name: 1-[(4-methylsulfanylphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine; oxalic acid CAS Name: 1-[[4-(methylthio)phenyl]methyl]-4-[(3-nitrophenyl)methyl]piperazine; oxalic acid IUPAC Name: 1-[(4-methylsulfanylphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine; oxalic acid Traditional Name: 1-[4-(methylthio)benzyl]-4-(3-nitrobenzyl)piperazine; oxalic acid Formula: C21H25N3O6S MolecularWeight: 447.5047

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=C(C=C1)CN2CCN(CC2)CC3=CC(=CC=C3)[N+](=O)[O-].C(=O)(C(=O)O)O

Isomeric SMILES

CSC1=CC=C(C=C1)CN2CCN(CC2)CC3=CC(=CC=C3)[N+](=O)[O-].C(=O)(C(=O)O)O

InChI

InChI=1S/C19H23N3O2S.C2H2O4/c1-25-19-7-5-16(6-8-19)14-20-9-11-21(12-10-20)15-17-3-2-4-18(13-17)22(23)24;3-1(4)2(5)6/h2-8,13H,9-12,14-15H2,1H3;(H,3,4)(H,5,6)