4-[[(3S)-3-[4-(hydroxymethyl)piperidin-1-ium-1-yl]piperidin-1-yl]methyl]-1,5-dimethyl-2-phenyl-pyrazol-3-one

Systemtic Name: 4-[[(3S)-3-[4-(hydroxymethyl)piperidin-1-ium-1-yl]piperidin-1-yl]methyl]-1,5-dimethyl-2-phenyl-pyrazol-3-one Openeye Name: 4-[[(3S)-3-[4-(hydroxymethyl)piperidin-1-ium-1-yl]-1-piperidyl]methyl]-1,5-dimethyl-2-phenyl-pyrazol-3-one CAS Name: 4-[[(3S)-3-[4-(hydroxymethyl)-1-piperidin-1-iumyl]-1-piperidinyl]methyl]-1,5-dimethyl-2-phenyl-3-pyrazolone IUPAC Name: 4-[[(3S)-3-[4-(hydroxymethyl)piperidin-1-ium-1-yl]piperidin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one Traditional Name: 1,5-dimethyl-4-[[(3S)-3-(4-methylolpiperidin-1-ium-1-yl)piperidino]methyl]-2-phenyl-3-pyrazolin-3-one Formula: C23H35N4O2+ MolecularWeight: 399.5496

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=O)N(N1C)C2=CC=CC=C2)CN3CCCC(C3)[NH+]4CCC(CC4)CO

Isomeric SMILES

CC1=C(C(=O)N(N1C)C2=CC=CC=C2)CN3CCC[C@@H](C3)[NH+]4CCC(CC4)CO

InChI

InChI=1S/C23H34N4O2/c1-18-22(23(29)27(24(18)2)20-7-4-3-5-8-20)16-25-12-6-9-21(15-25)26-13-10-19(17-28)11-14-26/h3-5,7-8,19,21,28H,6,9-17H2,1-2H3/p+1/t21-/m0/s1