(1S,2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]carbonylcyclohexane-1-carboxylate

Systemtic Name: (1S,2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]carbonylcyclohexane-1-carboxylate Openeye Name: (1S,2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]cyclohexanecarboxylate CAS Name: (1S,2S)-2-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-oxomethyl]-1-cyclohexanecarboxylate IUPAC Name: (1S,2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]cyclohexane-1-carboxylate Traditional Name: (1S,2S)-2-(4-piperonylpiperazin-4-ium-1-carbonyl)cyclohexanecarboxylate Formula: C20H26N2O5 MolecularWeight: 374.43084

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CCC(C(C1)C(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4)C(=O)[O-]

Isomeric SMILES

C1CC[C@@H]([C@H](C1)C(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4)C(=O)[O-]

InChI

InChI=1S/C20H26N2O5/c23-19(15-3-1-2-4-16(15)20(24)25)22-9-7-21(8-10-22)12-14-5-6-17-18(11-14)27-13-26-17/h5-6,11,15-16H,1-4,7-10,12-13H2,(H,24,25)/t15-,16-/m0/s1