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

Systemtic Name: 1-[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]piperidin-1-yl]-2-pyrazol-1-yl-ethanone Openeye Name: 1-[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]-1-piperidyl]-2-pyrazol-1-yl-ethanone CAS Name: 1-[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-1-iumyl]-1-piperidinyl]-2-(1-pyrazolyl)ethanone IUPAC Name: 1-[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone Traditional Name: 1-[(3S)-3-(4-piperonylpiperazin-1-ium-1-yl)piperidino]-2-pyrazol-1-yl-ethanone Formula: C22H30N5O3+ MolecularWeight: 412.5053

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(CN(C1)C(=O)CN2C=CC=N2)[NH+]3CCN(CC3)CC4=CC5=C(C=C4)OCO5

Isomeric SMILES

C1C[C@@H](CN(C1)C(=O)CN2C=CC=N2)[NH+]3CCN(CC3)CC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C22H29N5O3/c28-22(16-27-8-2-6-23-27)26-7-1-3-19(15-26)25-11-9-24(10-12-25)14-18-4-5-20-21(13-18)30-17-29-20/h2,4-6,8,13,19H,1,3,7,9-12,14-17H2/p+1/t19-/m0/s1