[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]piperidin-1-yl]-thiophen-2-yl-methanone

Systemtic Name: [(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]piperidin-1-yl]-thiophen-2-yl-methanone Openeye Name: [(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]-1-piperidyl]-(2-thienyl)methanone CAS Name: [(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-1-iumyl]-1-piperidinyl]-thiophen-2-ylmethanone IUPAC Name: [(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]piperidin-1-yl]-thiophen-2-ylmethanone Traditional Name: [(3S)-3-(4-piperonylpiperazin-1-ium-1-yl)piperidino]-(2-thienyl)methanone Formula: C22H28N3O3S+ MolecularWeight: 414.54102

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CC(CN(C1)C(=O)C2=CC=CS2)[NH+]3CCN(CC3)CC4=CC5=C(C=C4)OCO5

Isomeric SMILES

C1C[C@@H](CN(C1)C(=O)C2=CC=CS2)[NH+]3CCN(CC3)CC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C22H27N3O3S/c26-22(21-4-2-12-29-21)25-7-1-3-18(15-25)24-10-8-23(9-11-24)14-17-5-6-19-20(13-17)28-16-27-19/h2,4-6,12-13,18H,1,3,7-11,14-16H2/p+1/t18-/m0/s1