(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-phenylsulfanyl-propan-2-ol

Systemtic Name: (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-phenylsulfanyl-propan-2-ol Openeye Name: (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-phenylsulfanyl-propan-2-ol CAS Name: (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazine-1,4-diiumyl]-3-(phenylthio)-2-propanol IUPAC Name: (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-phenylsulfanylpropan-2-ol Traditional Name: (2S)-1-(phenylthio)-3-(4-piperonylpiperazine-1,4-diium-1-yl)propan-2-ol Formula: C21H28N2O3S+2 MolecularWeight: 388.52362

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CC[NH+]1CC2=CC3=C(C=C2)OCO3)CC(CSC4=CC=CC=C4)O

Isomeric SMILES

C1C[NH+](CC[NH+]1CC2=CC3=C(C=C2)OCO3)C[C@@H](CSC4=CC=CC=C4)O

InChI

InChI=1S/C21H26N2O3S/c24-18(15-27-19-4-2-1-3-5-19)14-23-10-8-22(9-11-23)13-17-6-7-20-21(12-17)26-16-25-20/h1-7,12,18,24H,8-11,13-16H2/p+2/t18-/m0/s1