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

Systemtic Name: 1,5-dimethyl-2-phenyl-4-[[(3S)-3-pyrrolidin-1-ium-1-ylpiperidin-1-yl]methyl]pyrazol-3-one Openeye Name: 1,5-dimethyl-2-phenyl-4-[[(3S)-3-pyrrolidin-1-ium-1-yl-1-piperidyl]methyl]pyrazol-3-one CAS Name: 1,5-dimethyl-2-phenyl-4-[[(3S)-3-(1-pyrrolidin-1-iumyl)-1-piperidinyl]methyl]-3-pyrazolone IUPAC Name: 1,5-dimethyl-2-phenyl-4-[[(3S)-3-pyrrolidin-1-ium-1-ylpiperidin-1-yl]methyl]pyrazol-3-one Traditional Name: 1,5-dimethyl-2-phenyl-4-[[(3S)-3-pyrrolidin-1-ium-1-ylpiperidino]methyl]-3-pyrazolin-3-one Formula: C21H31N4O+ MolecularWeight: 355.49704

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=O)N(N1C)C2=CC=CC=C2)CN3CCCC(C3)[NH+]4CCCC4

Isomeric SMILES

CC1=C(C(=O)N(N1C)C2=CC=CC=C2)CN3CCC[C@@H](C3)[NH+]4CCCC4

InChI

InChI=1S/C21H30N4O/c1-17-20(21(26)25(22(17)2)18-9-4-3-5-10-18)16-23-12-8-11-19(15-23)24-13-6-7-14-24/h3-5,9-10,19H,6-8,11-16H2,1-2H3/p+1/t19-/m0/s1