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

Systemtic Name: [(3S)-1-[(1-ethyl-3,5-dimethyl-pyrazol-4-yl)methyl]piperidin-1-ium-3-yl]-(4-methylsulfanylphenyl)methanone Openeye Name: [(3S)-1-[(1-ethyl-3,5-dimethyl-pyrazol-4-yl)methyl]piperidin-1-ium-3-yl]-(4-methylsulfanylphenyl)methanone CAS Name: [(3S)-1-[(1-ethyl-3,5-dimethyl-4-pyrazolyl)methyl]-3-piperidin-1-iumyl]-[4-(methylthio)phenyl]methanone IUPAC Name: [(3S)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-1-ium-3-yl]-(4-methylsulfanylphenyl)methanone Traditional Name: [(3S)-1-[(1-ethyl-3,5-dimethyl-pyrazol-4-yl)methyl]piperidin-1-ium-3-yl]-[4-(methylthio)phenyl]methanone Formula: C21H30N3OS+ MolecularWeight: 372.5474

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=C(C(=N1)C)C[NH+]2CCCC(C2)C(=O)C3=CC=C(C=C3)SC)C

Isomeric SMILES

CCN1C(=C(C(=N1)C)C[NH+]2CCC[C@@H](C2)C(=O)C3=CC=C(C=C3)SC)C

InChI

InChI=1S/C21H29N3OS/c1-5-24-16(3)20(15(2)22-24)14-23-12-6-7-18(13-23)21(25)17-8-10-19(26-4)11-9-17/h8-11,18H,5-7,12-14H2,1-4H3/p+1/t18-/m0/s1