2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-bromanyl-phenol; ethanedioic acid

Systemtic Name: 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-bromanyl-phenol; ethanedioic acid Openeye Name: 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-bromo-phenol; oxalic acid CAS Name: 2-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]methyl]-4-bromophenol; oxalic acid IUPAC Name: 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-bromophenol; oxalic acid Traditional Name: 4-bromo-2-[(4-piperonylpiperazino)methyl]phenol; oxalic acid Formula: C21H23BrN2O7 MolecularWeight: 495.32052

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CC2=CC3=C(C=C2)OCO3)CC4=C(C=CC(=C4)Br)O.C(=O)(C(=O)O)O

Isomeric SMILES

C1CN(CCN1CC2=CC3=C(C=C2)OCO3)CC4=C(C=CC(=C4)Br)O.C(=O)(C(=O)O)O

InChI

InChI=1S/C19H21BrN2O3.C2H2O4/c20-16-2-3-17(23)15(10-16)12-22-7-5-21(6-8-22)11-14-1-4-18-19(9-14)25-13-24-18;3-1(4)2(5)6/h1-4,9-10,23H,5-8,11-13H2;(H,3,4)(H,5,6)