3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)propanamide

Systemtic Name: 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)propanamide Openeye Name: 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)propanamide CAS Name: 3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-1-iumyl]-N-[2-(methylthio)phenyl]propanamide IUPAC Name: 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)propanamide Traditional Name: N-[2-(methylthio)phenyl]-3-(4-piperonylpiperazin-1-ium-1-yl)propionamide Formula: C22H28N3O3S+ MolecularWeight: 414.54102

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=CC=C1NC(=O)CC[NH+]2CCN(CC2)CC3=CC4=C(C=C3)OCO4

Isomeric SMILES

CSC1=CC=CC=C1NC(=O)CC[NH+]2CCN(CC2)CC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C22H27N3O3S/c1-29-21-5-3-2-4-18(21)23-22(26)8-9-24-10-12-25(13-11-24)15-17-6-7-19-20(14-17)28-16-27-19/h2-7,14H,8-13,15-16H2,1H3,(H,23,26)/p+1