1-[(3S)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]piperidin-1-yl]but-2-yn-1-one

Systemtic Name: 1-[(3S)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]piperidin-1-yl]but-2-yn-1-one Openeye Name: 1-[(3S)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-piperidyl]but-2-yn-1-one CAS Name: 1-[(3S)-3-[4-(2-methoxyphenyl)-1-piperazin-1-iumyl]-1-piperidinyl]-2-butyn-1-one IUPAC Name: 1-[(3S)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]piperidin-1-yl]but-2-yn-1-one Traditional Name: 1-[(3S)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]piperidino]but-2-yn-1-one Formula: C20H28N3O2+ MolecularWeight: 342.45522

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Descriptors Computed from Structure

Canonical SMILES:

CC#CC(=O)N1CCCC(C1)[NH+]2CCN(CC2)C3=CC=CC=C3OC

Isomeric SMILES

CC#CC(=O)N1CCC[C@@H](C1)[NH+]2CCN(CC2)C3=CC=CC=C3OC

InChI

InChI=1S/C20H27N3O2/c1-3-7-20(24)23-11-6-8-17(16-23)21-12-14-22(15-13-21)18-9-4-5-10-19(18)25-2/h4-5,9-10,17H,6,8,11-16H2,1-2H3/p+1/t17-/m0/s1