(E)-but-2-enedioic acid; [1-(2-nitrophenyl)sulfonylpiperidin-4-yl]methanamine

Systemtic Name: (E)-but-2-enedioic acid; [1-(2-nitrophenyl)sulfonylpiperidin-4-yl]methanamine Openeye Name: fumaric acid; [1-(2-nitrophenyl)sulfonyl-4-piperidyl]methanamine CAS Name: (E)-2-butenedioic acid; [1-(2-nitrophenyl)sulfonyl-4-piperidinyl]methanamine IUPAC Name: (E)-but-2-enedioic acid; [1-(2-nitrophenyl)sulfonylpiperidin-4-yl]methanamine Traditional Name: fumaric acid; [1-(2-nitrophenyl)sulfonyl-4-piperidyl]methylamine Formula: C28H38N6O12S2 MolecularWeight: 714.76432

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1CN)S(=O)(=O)C2=CC=CC=C2[N+](=O)[O-].C1CN(CCC1CN)S(=O)(=O)C2=CC=CC=C2[N+](=O)[O-].C(=CC(=O)O)C(=O)O

Isomeric SMILES

C1CN(CCC1CN)S(=O)(=O)C2=CC=CC=C2[N+](=O)[O-].C1CN(CCC1CN)S(=O)(=O)C2=CC=CC=C2[N+](=O)[O-].C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/2C12H17N3O4S.C4H4O4/c2*13-9-10-5-7-14(8-6-10)20(18,19)12-4-2-1-3-11(12)15(16)17;5-3(6)1-2-4(7)8/h2*1-4,10H,5-9,13H2;1-2H,(H,5,6)(H,7,8)/b;;2-1+