ethyl 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]carbothioylamino]benzoate

Systemtic Name: ethyl 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]carbothioylamino]benzoate Openeye Name: ethyl 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbothioyl]amino]benzoate CAS Name: 4-[[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-sulfanylidenemethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbothioyl]amino]benzoate Traditional Name: 4-[(4-piperonylpiperazin-4-ium-1-carbothioyl)amino]benzoic acid ethyl ester Formula: C22H26N3O4S+ MolecularWeight: 428.52454

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)NC(=S)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=S)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C22H25N3O4S/c1-2-27-21(26)17-4-6-18(7-5-17)23-22(30)25-11-9-24(10-12-25)14-16-3-8-19-20(13-16)29-15-28-19/h3-8,13H,2,9-12,14-15H2,1H3,(H,23,30)/p+1