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

Systemtic Name: methyl 4-[[(3S)-3-[4-(phenylmethyl)-1H-pyrazol-5-yl]piperidin-1-ium-1-yl]methyl]benzoate Openeye Name: methyl 4-[[(3S)-3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-ium-1-yl]methyl]benzoate CAS Name: 4-[[(3S)-3-[4-(phenylmethyl)-1H-pyrazol-5-yl]-1-piperidin-1-iumyl]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[(3S)-3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-ium-1-yl]methyl]benzoate Traditional Name: 4-[[(3S)-3-(4-benzyl-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:

COC(=O)C1=CC=C(C=C1)C[NH+]2CCCC(C2)C3=C(C=NN3)CC4=CC=CC=C4

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)C[NH+]2CCC[C@@H](C2)C3=C(C=NN3)CC4=CC=CC=C4

InChI

InChI=1S/C24H27N3O2/c1-29-24(28)20-11-9-19(10-12-20)16-27-13-5-8-21(17-27)23-22(15-25-26-23)14-18-6-3-2-4-7-18/h2-4,6-7,9-12,15,21H,5,8,13-14,16-17H2,1H3,(H,25,26)/p+1/t21-/m0/s1