[(2R)-1-[4-(phenylmethyl)piperazin-4-ium-1-yl]propan-2-yl] 1,3-benzodioxole-5-carboxylate

Systemtic Name: [(2R)-1-[4-(phenylmethyl)piperazin-4-ium-1-yl]propan-2-yl] 1,3-benzodioxole-5-carboxylate Openeye Name: [(1R)-2-(4-benzylpiperazin-4-ium-1-yl)-1-methyl-ethyl] 1,3-benzodioxole-5-carboxylate CAS Name: 1,3-benzodioxole-5-carboxylic acid [(2R)-1-[4-(phenylmethyl)-1-piperazin-4-iumyl]propan-2-yl] ester IUPAC Name: [(2R)-1-(4-benzylpiperazin-4-ium-1-yl)propan-2-yl] 1,3-benzodioxole-5-carboxylate Traditional Name: piperonylic acid [(1R)-2-(4-benzylpiperazin-4-ium-1-yl)-1-methyl-ethyl] ester Formula: C22H27N2O4+ MolecularWeight: 383.46078

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Descriptors Computed from Structure

Canonical SMILES:

CC(CN1CC[NH+](CC1)CC2=CC=CC=C2)OC(=O)C3=CC4=C(C=C3)OCO4

Isomeric SMILES

C[C@H](CN1CC[NH+](CC1)CC2=CC=CC=C2)OC(=O)C3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C22H26N2O4/c1-17(28-22(25)19-7-8-20-21(13-19)27-16-26-20)14-23-9-11-24(12-10-23)15-18-5-3-2-4-6-18/h2-8,13,17H,9-12,14-16H2,1H3/p+1/t17-/m1/s1