1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium

Systemtic Name: 1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium Openeye Name: 1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium CAS Name: 1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-[[4-(methylthio)phenyl]methyl]piperazin-4-ium IUPAC Name: 1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium Traditional Name: 1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-[4-(methylthio)benzyl]piperazin-4-ium Formula: C21H27N2O3S+ MolecularWeight: 387.51568

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC2=C1OCO2)CN3CC[NH+](CC3)CC4=CC=C(C=C4)SC

Isomeric SMILES

COC1=CC(=CC2=C1OCO2)CN3CC[NH+](CC3)CC4=CC=C(C=C4)SC

InChI

InChI=1S/C21H26N2O3S/c1-24-19-11-17(12-20-21(19)26-15-25-20)14-23-9-7-22(8-10-23)13-16-3-5-18(27-2)6-4-16/h3-6,11-12H,7-10,13-15H2,1-2H3/p+1