1-[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]piperidin-1-yl]but-2-yn-1-one

Systemtic Name: 1-[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]piperidin-1-yl]but-2-yn-1-one Openeye Name: 1-[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]-1-piperidyl]but-2-yn-1-one CAS Name: 1-[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-1-iumyl]-1-piperidinyl]-2-butyn-1-one IUPAC Name: 1-[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]piperidin-1-yl]but-2-yn-1-one Traditional Name: 1-[(3S)-3-(4-piperonylpiperazin-1-ium-1-yl)piperidino]but-2-yn-1-one Formula: C21H28N3O3+ MolecularWeight: 370.46532

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H27N3O3/c1-2-4-21(25)24-8-3-5-18(15-24)23-11-9-22(10-12-23)14-17-6-7-19-20(13-17)27-16-26-19/h6-7,13,18H,3,5,8-12,14-16H2,1H3/p+1/t18-/m0/s1