(E)-but-2-enedioate; 1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one

Systemtic Name: (E)-but-2-enedioate; 1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one Openeye Name: (E)-but-2-enedioate; 1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one CAS Name: (E)-2-butenedioate; 1-[4-(1-pyrrolidinyl)but-2-ynyl]-2-pyrrolidinone IUPAC Name: (E)-but-2-enedioate; 1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one Traditional Name: 1-(4-pyrrolidinobut-2-ynyl)-2-pyrrolidone trifumarate Formula: C36H42N4O14-6 MolecularWeight: 754.73708

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C1)CC#CCN2CCCC2=O.C1CCN(C1)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

C1CN(CC1)CC#CCN2C(=O)CCC2.C1CN(CC1)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/2C12H18N2O.3C4H4O4/c2*15-12-6-5-11-14(12)10-4-3-9-13-7-1-2-8-13;3*5-3(6)1-2-4(7)8/h2*1-2,5-11H2;3*1-2H,(H,5,6)(H,7,8)/p-6/b;;3*2-1+