3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propanenitrile; ethanedioic acid

Systemtic Name: 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propanenitrile; ethanedioic acid Openeye Name: 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propanenitrile; oxalic acid CAS Name: 3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]propanenitrile; oxalic acid IUPAC Name: 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propanenitrile; oxalic acid Traditional Name: oxalic acid; 3-(4-piperonylpiperazino)propionitrile Formula: C19H23N3O10 MolecularWeight: 453.40002

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CCC#N)CC2=CC3=C(C=C2)OCO3.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O

Isomeric SMILES

C1CN(CCN1CCC#N)CC2=CC3=C(C=C2)OCO3.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O

InChI

InChI=1S/C15H19N3O2.2C2H2O4/c16-4-1-5-17-6-8-18(9-7-17)11-13-2-3-14-15(10-13)20-12-19-14;2*3-1(4)2(5)6/h2-3,10H,1,5-9,11-12H2;2*(H,3,4)(H,5,6)