(E)-but-2-enedioic acid; 1-(2-nitroimidazol-1-yl)-3-[(phenylmethyl)amino]propan-2-ol

Systemtic Name: (E)-but-2-enedioic acid; 1-(2-nitroimidazol-1-yl)-3-[(phenylmethyl)amino]propan-2-ol Openeye Name: 1-(benzylamino)-3-(2-nitroimidazol-1-yl)propan-2-ol; fumaric acid CAS Name: (E)-2-butenedioic acid; 1-(2-nitro-1-imidazolyl)-3-[(phenylmethyl)amino]-2-propanol IUPAC Name: 1-(benzylamino)-3-(2-nitroimidazol-1-yl)propan-2-ol; (E)-but-2-enedioic acid Traditional Name: 1-(benzylamino)-3-(2-nitroimidazol-1-yl)propan-2-ol; fumaric acid Formula: C17H20N4O7 MolecularWeight: 392.3633

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CNCC(CN2C=CN=C2[N+](=O)[O-])O.C(=CC(=O)O)C(=O)O

Isomeric SMILES

C1=CC=C(C=C1)CNCC(CN2C=CN=C2[N+](=O)[O-])O.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C13H16N4O3.C4H4O4/c18-12(9-14-8-11-4-2-1-3-5-11)10-16-7-6-15-13(16)17(19)20;5-3(6)1-2-4(7)8/h1-7,12,14,18H,8-10H2;1-2H,(H,5,6)(H,7,8)/b;2-1+