(E)-but-2-enedioic acid; ethyl 4-[3-(dimethylamino)-1-phenyl-propyl]piperazine-1-carboxylate

Systemtic Name: (E)-but-2-enedioic acid; ethyl 4-[3-(dimethylamino)-1-phenyl-propyl]piperazine-1-carboxylate Openeye Name: ethyl 4-[3-(dimethylamino)-1-phenyl-propyl]piperazine-1-carboxylate; fumaric acid CAS Name: (E)-2-butenedioic acid; 4-[3-(dimethylamino)-1-phenylpropyl]-1-piperazinecarboxylic acid ethyl ester IUPAC Name: (E)-but-2-enedioic acid; ethyl 4-[3-(dimethylamino)-1-phenylpropyl]piperazine-1-carboxylate Traditional Name: 4-[3-(dimethylamino)-1-phenyl-propyl]piperazine-1-carboxylic acid ethyl ester; fumaric acid Formula: C26H37N3O10 MolecularWeight: 551.58608

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CCN(CC1)C(CCN(C)C)C2=CC=CC=C2.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CCOC(=O)N1CCN(CC1)C(C2=CC=CC=C2)CCN(C)C.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C18H29N3O2.2C4H4O4/c1-4-23-18(22)21-14-12-20(13-15-21)17(10-11-19(2)3)16-8-6-5-7-9-16;2*5-3(6)1-2-4(7)8/h5-9,17H,4,10-15H2,1-3H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+