N-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxidanylidene-ethyl]sulfanylphenyl]ethanamide

Systemtic Name: N-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxidanylidene-ethyl]sulfanylphenyl]ethanamide Openeye Name: N-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxo-ethyl]sulfanylphenyl]acetamide CAS Name: N-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-2-oxoethyl]thio]phenyl]acetamide IUPAC Name: N-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]sulfanylphenyl]acetamide Traditional Name: N-[4-[[2-keto-2-(4-piperonylpiperazin-4-ium-1-yl)ethyl]thio]phenyl]acetamide Formula: C22H26N3O4S+ MolecularWeight: 428.52454

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1=CC=C(C=C1)SCC(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4

Isomeric SMILES

CC(=O)NC1=CC=C(C=C1)SCC(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C22H25N3O4S/c1-16(26)23-18-3-5-19(6-4-18)30-14-22(27)25-10-8-24(9-11-25)13-17-2-7-20-21(12-17)29-15-28-20/h2-7,12H,8-11,13-15H2,1H3,(H,23,26)/p+1