(E)-but-2-enedioic acid; 4-butyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-3-nitro-1H-pyrrol-2-amine

Systemtic Name: (E)-but-2-enedioic acid; 4-butyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-3-nitro-1H-pyrrol-2-amine Openeye Name: 4-butyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-3-nitro-1H-pyrrol-2-amine; fumaric acid CAS Name: (E)-2-butenedioic acid; 4-butyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylthio]ethyl]-3-nitro-1H-pyrrol-2-amine IUPAC Name: (E)-but-2-enedioic acid; 4-butyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-3-nitro-1H-pyrrol-2-amine Traditional Name: (4-butyl-3-nitro-1H-pyrrol-2-yl)-[2-[(5-methyl-1H-imidazol-4-yl)methylthio]ethyl]amine; fumaric acid Formula: C19H27N5O6S MolecularWeight: 453.51258

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CNC(=C1[N+](=O)[O-])NCCSCC2=C(NC=N2)C.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CCCCC1=CNC(=C1[N+](=O)[O-])NCCSCC2=C(NC=N2)C.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C15H23N5O2S.C4H4O4/c1-3-4-5-12-8-17-15(14(12)20(21)22)16-6-7-23-9-13-11(2)18-10-19-13;5-3(6)1-2-4(7)8/h8,10,16-17H,3-7,9H2,1-2H3,(H,18,19);1-2H,(H,5,6)(H,7,8)/b;2-1+