(2-methylsulfanylphenyl)-[(3S)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-1-ium-3-yl]methanone

Systemtic Name: (2-methylsulfanylphenyl)-[(3S)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-1-ium-3-yl]methanone Openeye Name: (2-methylsulfanylphenyl)-[(3S)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-1-ium-3-yl]methanone CAS Name: [2-(methylthio)phenyl]-[(3S)-1-[[1-(2-pyrimidinyl)-2-pyrrolyl]methyl]-3-piperidin-1-iumyl]methanone IUPAC Name: (2-methylsulfanylphenyl)-[(3S)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-1-ium-3-yl]methanone Traditional Name: [2-(methylthio)phenyl]-[(3S)-1-[[1-(2-pyrimidyl)pyrrol-2-yl]methyl]piperidin-1-ium-3-yl]methanone Formula: C22H25N4OS+ MolecularWeight: 393.5251

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=CC=C1C(=O)C2CCC[NH+](C2)CC3=CC=CN3C4=NC=CC=N4

Isomeric SMILES

CSC1=CC=CC=C1C(=O)[C@H]2CCC[NH+](C2)CC3=CC=CN3C4=NC=CC=N4

InChI

InChI=1S/C22H24N4OS/c1-28-20-10-3-2-9-19(20)21(27)17-7-4-13-25(15-17)16-18-8-5-14-26(18)22-23-11-6-12-24-22/h2-3,5-6,8-12,14,17H,4,7,13,15-16H2,1H3/p+1/t17-/m0/s1