[(3S)-1-[(3,5-dimethyl-1-propan-2-yl-pyrazol-4-yl)methyl]piperidin-1-ium-3-yl]-(2-methylsulfanylphenyl)methanone

Systemtic Name: [(3S)-1-[(3,5-dimethyl-1-propan-2-yl-pyrazol-4-yl)methyl]piperidin-1-ium-3-yl]-(2-methylsulfanylphenyl)methanone Openeye Name: [(3S)-1-[(1-isopropyl-3,5-dimethyl-pyrazol-4-yl)methyl]piperidin-1-ium-3-yl]-(2-methylsulfanylphenyl)methanone CAS Name: [(3S)-1-[(3,5-dimethyl-1-propan-2-yl-4-pyrazolyl)methyl]-3-piperidin-1-iumyl]-[2-(methylthio)phenyl]methanone IUPAC Name: [(3S)-1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]piperidin-1-ium-3-yl]-(2-methylsulfanylphenyl)methanone Traditional Name: [(3S)-1-[(1-isopropyl-3,5-dimethyl-pyrazol-4-yl)methyl]piperidin-1-ium-3-yl]-[2-(methylthio)phenyl]methanone Formula: C22H32N3OS+ MolecularWeight: 386.57398

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NN1C(C)C)C)C[NH+]2CCCC(C2)C(=O)C3=CC=CC=C3SC

Isomeric SMILES

CC1=C(C(=NN1C(C)C)C)C[NH+]2CCC[C@@H](C2)C(=O)C3=CC=CC=C3SC

InChI

InChI=1S/C22H31N3OS/c1-15(2)25-17(4)20(16(3)23-25)14-24-12-8-9-18(13-24)22(26)19-10-6-7-11-21(19)27-5/h6-7,10-11,15,18H,8-9,12-14H2,1-5H3/p+1/t18-/m0/s1