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

Systemtic Name: (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-phenylmethoxy-propane-2-thiol Openeye Name: (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-benzyloxy-propane-2-thiol CAS Name: (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazine-1,4-diiumyl]-3-phenylmethoxy-2-propanethiol IUPAC Name: (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-phenylmethoxypropane-2-thiol Traditional Name: (2S)-1-benzoxy-3-(4-piperonylpiperazine-1,4-diium-1-yl)propane-2-thiol Formula: C22H30N2O3S+2 MolecularWeight: 402.5502

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CC[NH+]1CC2=CC3=C(C=C2)OCO3)CC(COCC4=CC=CC=C4)S

Isomeric SMILES

C1C[NH+](CC[NH+]1CC2=CC3=C(C=C2)OCO3)C[C@@H](COCC4=CC=CC=C4)S

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+2/t20-/m0/s1