(E)-but-2-enedioic acid; N,N-dimethyl-2-[(7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-yl)sulfanyl]ethanamine

Systemtic Name: (E)-but-2-enedioic acid; N,N-dimethyl-2-[(7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-yl)sulfanyl]ethanamine Openeye Name: N,N-dimethyl-2-[(7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-yl)sulfanyl]ethanamine; fumaric acid CAS Name: (E)-2-butenedioic acid; N,N-dimethyl-2-[(7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-yl)thio]ethanamine IUPAC Name: (E)-but-2-enedioic acid; N,N-dimethyl-2-[(7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-yl)sulfanyl]ethanamine Traditional Name: dimethyl-[2-[(7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-yl)thio]ethyl]amine; fumaric acid Formula: C23H24N4O6S MolecularWeight: 484.52486

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN(C)CCSC1=NC2=C(C=C(C=C2)[N+](=O)[O-])C(=NC1)C3=CC=CC=C3.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CN(C)CCSC1=NC2=C(C=C(C=C2)[N+](=O)[O-])C(=NC1)C3=CC=CC=C3.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C19H20N4O2S.C4H4O4/c1-22(2)10-11-26-18-13-20-19(14-6-4-3-5-7-14)16-12-15(23(24)25)8-9-17(16)21-18;5-3(6)1-2-4(7)8/h3-9,12H,10-11,13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+