(E)-but-2-enedioic acid; 2-(2-chlorophenyl)-5-(diethylamino)-2-propan-2-yl-pentanenitrile

Systemtic Name: (E)-but-2-enedioic acid; 2-(2-chlorophenyl)-5-(diethylamino)-2-propan-2-yl-pentanenitrile Openeye Name: 2-(2-chlorophenyl)-5-(diethylamino)-2-isopropyl-pentanenitrile; fumaric acid CAS Name: (E)-2-butenedioic acid; 2-(2-chlorophenyl)-5-(diethylamino)-2-propan-2-ylpentanenitrile IUPAC Name: (E)-but-2-enedioic acid; 2-(2-chlorophenyl)-5-(diethylamino)-2-propan-2-ylpentanenitrile Traditional Name: 2-(2-chlorophenyl)-5-(diethylamino)-2-isopropyl-valeronitrile; fumaric acid Formula: C22H31ClN2O4 MolecularWeight: 422.94554

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)CCCC(C#N)(C1=CC=CC=C1Cl)C(C)C.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CCN(CC)CCCC(C#N)(C1=CC=CC=C1Cl)C(C)C.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C18H27ClN2.C4H4O4/c1-5-21(6-2)13-9-12-18(14-20,15(3)4)16-10-7-8-11-17(16)19;5-3(6)1-2-4(7)8/h7-8,10-11,15H,5-6,9,12-13H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1+