1-[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]piperidin-1-yl]-3-methylsulfanyl-propan-1-one

Systemtic Name: 1-[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]piperidin-1-yl]-3-methylsulfanyl-propan-1-one Openeye Name: 1-[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]-1-piperidyl]-3-methylsulfanyl-propan-1-one CAS Name: 1-[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-1-iumyl]-1-piperidinyl]-3-(methylthio)-1-propanone IUPAC Name: 1-[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]piperidin-1-yl]-3-methylsulfanylpropan-1-one Traditional Name: 3-(methylthio)-1-[(3S)-3-(4-piperonylpiperazin-1-ium-1-yl)piperidino]propan-1-one Formula: C21H32N3O3S+ MolecularWeight: 406.56208

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Descriptors Computed from Structure

Canonical SMILES:

CSCCC(=O)N1CCCC(C1)[NH+]2CCN(CC2)CC3=CC4=C(C=C3)OCO4

Isomeric SMILES

CSCCC(=O)N1CCC[C@@H](C1)[NH+]2CCN(CC2)CC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C21H31N3O3S/c1-28-12-6-21(25)24-7-2-3-18(15-24)23-10-8-22(9-11-23)14-17-4-5-19-20(13-17)27-16-26-19/h4-5,13,18H,2-3,6-12,14-16H2,1H3/p+1/t18-/m0/s1