1-[4-(azepan-1-yl)but-2-ynyl]pyrrolidin-2-one; (E)-but-2-enedioic acid

Systemtic Name: 1-[4-(azepan-1-yl)but-2-ynyl]pyrrolidin-2-one; (E)-but-2-enedioic acid Openeye Name: 1-[4-(azepan-1-yl)but-2-ynyl]pyrrolidin-2-one; fumaric acid CAS Name: 1-[4-(1-azepanyl)but-2-ynyl]-2-pyrrolidinone; (E)-2-butenedioic acid IUPAC Name: 1-[4-(azepan-1-yl)but-2-ynyl]pyrrolidin-2-one; (E)-but-2-enedioic acid Traditional Name: 1-[4-(azepan-1-yl)but-2-ynyl]-2-pyrrolidone; fumaric acid Formula: C40H56N4O14 MolecularWeight: 816.89104

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)CC#CCN2CCCC2=O.C1CCCN(CC1)CC#CCN2CCCC2=O.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O

Isomeric SMILES

C1CCN(CCC1)CC#CCN2C(=O)CCC2.C1CCN(CCC1)CC#CCN2C(=O)CCC2.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/2C14H22N2O.3C4H4O4/c2*17-14-8-7-13-16(14)12-6-5-11-15-9-3-1-2-4-10-15;3*5-3(6)1-2-4(7)8/h2*1-4,7-13H2;3*1-2H,(H,5,6)(H,7,8)/b;;3*2-1+