2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(3-methylsulfanylphenyl)ethanamide

Systemtic Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(3-methylsulfanylphenyl)ethanamide Openeye Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(3-methylsulfanylphenyl)acetamide CAS Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazine-1,4-diiumyl]-N-[3-(methylthio)phenyl]acetamide IUPAC Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(3-methylsulfanylphenyl)acetamide Traditional Name: N-[3-(methylthio)phenyl]-2-(4-piperonylpiperazine-1,4-diium-1-yl)acetamide Formula: C21H27N3O3S+2 MolecularWeight: 401.52238

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=CC(=C1)NC(=O)C[NH+]2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4

Isomeric SMILES

CSC1=CC=CC(=C1)NC(=O)C[NH+]2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C21H25N3O3S/c1-28-18-4-2-3-17(12-18)22-21(25)14-24-9-7-23(8-10-24)13-16-5-6-19-20(11-16)27-15-26-19/h2-6,11-12H,7-10,13-15H2,1H3,(H,22,25)/p+2