methyl 4-[[(3S)-3-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-ium-1-yl]methyl]benzoate

Systemtic Name: methyl 4-[[(3S)-3-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-ium-1-yl]methyl]benzoate Openeye Name: methyl 4-[[(3S)-3-[4-(m-tolyl)-1H-pyrazol-5-yl]piperidin-1-ium-1-yl]methyl]benzoate CAS Name: 4-[[(3S)-3-[4-(3-methylphenyl)-1H-pyrazol-5-yl]-1-piperidin-1-iumyl]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[(3S)-3-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-ium-1-yl]methyl]benzoate Traditional Name: 4-[[(3S)-3-[4-(m-tolyl)-1H-pyrazol-5-yl]piperidin-1-ium-1-yl]methyl]benzoic acid methyl ester Formula: C24H28N3O2+ MolecularWeight: 390.49802

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC(=C1)C2=C(NN=C2)C3CCC[NH+](C3)CC4=CC=C(C=C4)C(=O)OC

Isomeric SMILES

CC1=CC=CC(=C1)C2=C(NN=C2)[C@H]3CCC[NH+](C3)CC4=CC=C(C=C4)C(=O)OC

InChI

InChI=1S/C24H27N3O2/c1-17-5-3-6-20(13-17)22-14-25-26-23(22)21-7-4-12-27(16-21)15-18-8-10-19(11-9-18)24(28)29-2/h3,5-6,8-11,13-14,21H,4,7,12,15-16H2,1-2H3,(H,25,26)/p+1/t21-/m0/s1