(4-methylsulfanylphenyl)-[(3S)-1-[(1-phenylpyrazol-4-yl)methyl]piperidin-1-ium-3-yl]methanone

Systemtic Name: (4-methylsulfanylphenyl)-[(3S)-1-[(1-phenylpyrazol-4-yl)methyl]piperidin-1-ium-3-yl]methanone Openeye Name: (4-methylsulfanylphenyl)-[(3S)-1-[(1-phenylpyrazol-4-yl)methyl]piperidin-1-ium-3-yl]methanone CAS Name: [4-(methylthio)phenyl]-[(3S)-1-[(1-phenyl-4-pyrazolyl)methyl]-3-piperidin-1-iumyl]methanone IUPAC Name: (4-methylsulfanylphenyl)-[(3S)-1-[(1-phenylpyrazol-4-yl)methyl]piperidin-1-ium-3-yl]methanone Traditional Name: [4-(methylthio)phenyl]-[(3S)-1-[(1-phenylpyrazol-4-yl)methyl]piperidin-1-ium-3-yl]methanone Formula: C23H26N3OS+ MolecularWeight: 392.53704

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=C(C=C1)C(=O)C2CCC[NH+](C2)CC3=CN(N=C3)C4=CC=CC=C4

Isomeric SMILES

CSC1=CC=C(C=C1)C(=O)[C@H]2CCC[NH+](C2)CC3=CN(N=C3)C4=CC=CC=C4

InChI

InChI=1S/C23H25N3OS/c1-28-22-11-9-19(10-12-22)23(27)20-6-5-13-25(17-20)15-18-14-24-26(16-18)21-7-3-2-4-8-21/h2-4,7-12,14,16,20H,5-6,13,15,17H2,1H3/p+1/t20-/m0/s1