[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(2-ethylsulfanylphenyl)methanone

Systemtic Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(2-ethylsulfanylphenyl)methanone Openeye Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(2-ethylsulfanylphenyl)methanone CAS Name: [4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-[2-(ethylthio)phenyl]methanone IUPAC Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(2-ethylsulfanylphenyl)methanone Traditional Name: [2-(ethylthio)phenyl]-(4-piperonylpiperazin-4-ium-1-yl)methanone Formula: C21H25N2O3S+ MolecularWeight: 385.4998

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Descriptors Computed from Structure

Canonical SMILES:

CCSC1=CC=CC=C1C(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4

Isomeric SMILES

CCSC1=CC=CC=C1C(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C21H24N2O3S/c1-2-27-20-6-4-3-5-17(20)21(24)23-11-9-22(10-12-23)14-16-7-8-18-19(13-16)26-15-25-18/h3-8,13H,2,9-12,14-15H2,1H3/p+1