(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]-3-phenylmethoxy-propane-2-thiol

Systemtic Name: (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]-3-phenylmethoxy-propane-2-thiol Openeye Name: (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]-3-benzyloxy-propane-2-thiol CAS Name: (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-1-iumyl]-3-phenylmethoxy-2-propanethiol IUPAC Name: (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]-3-phenylmethoxypropane-2-thiol Traditional Name: (2S)-1-benzoxy-3-(4-piperonylpiperazin-1-ium-1-yl)propane-2-thiol Formula: C22H29N2O3S+ MolecularWeight: 401.54226

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC(COCC2=CC=CC=C2)S)CC3=CC4=C(C=C3)OCO4

Isomeric SMILES

C1CN(CC[NH+]1C[C@@H](COCC2=CC=CC=C2)S)CC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C22H28N2O3S/c28-20(16-25-15-18-4-2-1-3-5-18)14-24-10-8-23(9-11-24)13-19-6-7-21-22(12-19)27-17-26-21/h1-7,12,20,28H,8-11,13-17H2/p+1/t20-/m0/s1