1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-phenylsulfanyl-propan-1-one

Systemtic Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-phenylsulfanyl-propan-1-one Openeye Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-phenylsulfanyl-propan-1-one CAS Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-3-(phenylthio)-1-propanone IUPAC Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-phenylsulfanylpropan-1-one Traditional Name: 3-(phenylthio)-1-(4-piperonylpiperazin-4-ium-1-yl)propan-1-one Formula: C21H25N2O3S+ MolecularWeight: 385.4998

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=O)CCSC4=CC=CC=C4

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=O)CCSC4=CC=CC=C4

InChI

InChI=1S/C21H24N2O3S/c24-21(8-13-27-18-4-2-1-3-5-18)23-11-9-22(10-12-23)15-17-6-7-19-20(14-17)26-16-25-19/h1-7,14H,8-13,15-16H2/p+1