[4-[(3-bromophenyl)methyl]piperazin-1-yl]-pyridin-3-yl-methanone; ethanedioic acid

Systemtic Name: [4-[(3-bromophenyl)methyl]piperazin-1-yl]-pyridin-3-yl-methanone; ethanedioic acid Openeye Name: [4-[(3-bromophenyl)methyl]piperazin-1-yl]-(3-pyridyl)methanone; oxalic acid CAS Name: [4-[(3-bromophenyl)methyl]-1-piperazinyl]-(3-pyridinyl)methanone; oxalic acid IUPAC Name: [4-[(3-bromophenyl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone; oxalic acid Traditional Name: [4-(3-bromobenzyl)piperazino]-(3-pyridyl)methanone; oxalic acid Formula: C19H20BrN3O5 MolecularWeight: 450.2832

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CC2=CC(=CC=C2)Br)C(=O)C3=CN=CC=C3.C(=O)(C(=O)O)O

Isomeric SMILES

C1CN(CCN1CC2=CC(=CC=C2)Br)C(=O)C3=CN=CC=C3.C(=O)(C(=O)O)O

InChI

InChI=1S/C17H18BrN3O.C2H2O4/c18-16-5-1-3-14(11-16)13-20-7-9-21(10-8-20)17(22)15-4-2-6-19-12-15;3-1(4)2(5)6/h1-6,11-12H,7-10,13H2;(H,3,4)(H,5,6)