(2-methylsulfanylphenyl)-[(3S)-1-[(3-propan-2-yl-1H-pyrazol-5-yl)methyl]piperidin-1-ium-3-yl]methanone

Systemtic Name: (2-methylsulfanylphenyl)-[(3S)-1-[(3-propan-2-yl-1H-pyrazol-5-yl)methyl]piperidin-1-ium-3-yl]methanone Openeye Name: [(3S)-1-[(3-isopropyl-1H-pyrazol-5-yl)methyl]piperidin-1-ium-3-yl]-(2-methylsulfanylphenyl)methanone CAS Name: [2-(methylthio)phenyl]-[(3S)-1-[(3-propan-2-yl-1H-pyrazol-5-yl)methyl]-3-piperidin-1-iumyl]methanone IUPAC Name: (2-methylsulfanylphenyl)-[(3S)-1-[(3-propan-2-yl-1H-pyrazol-5-yl)methyl]piperidin-1-ium-3-yl]methanone Traditional Name: [(3S)-1-[(3-isopropyl-1H-pyrazol-5-yl)methyl]piperidin-1-ium-3-yl]-[2-(methylthio)phenyl]methanone Formula: C20H28N3OS+ MolecularWeight: 358.52082

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=NNC(=C1)C[NH+]2CCCC(C2)C(=O)C3=CC=CC=C3SC

Isomeric SMILES

CC(C)C1=NNC(=C1)C[NH+]2CCC[C@@H](C2)C(=O)C3=CC=CC=C3SC

InChI

InChI=1S/C20H27N3OS/c1-14(2)18-11-16(21-22-18)13-23-10-6-7-15(12-23)20(24)17-8-4-5-9-19(17)25-3/h4-5,8-9,11,14-15H,6-7,10,12-13H2,1-3H3,(H,21,22)/p+1/t15-/m0/s1