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

Systemtic Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(2-methoxy-4-methylsulfanyl-phenyl)methanone Openeye Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(2-methoxy-4-methylsulfanyl-phenyl)methanone CAS Name: [4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-[2-methoxy-4-(methylthio)phenyl]methanone IUPAC Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(2-methoxy-4-methylsulfanylphenyl)methanone Traditional Name: [2-methoxy-4-(methylthio)phenyl]-(4-piperonylpiperazin-4-ium-1-yl)methanone Formula: C21H25N2O4S+ MolecularWeight: 401.4992

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)SC)C(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4

Isomeric SMILES

COC1=C(C=CC(=C1)SC)C(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C21H24N2O4S/c1-25-19-12-16(28-2)4-5-17(19)21(24)23-9-7-22(8-10-23)13-15-3-6-18-20(11-15)27-14-26-18/h3-6,11-12H,7-10,13-14H2,1-2H3/p+1