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

Systemtic Name: (4-methylsulfanylphenyl)-[(3S)-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-1-ium-3-yl]methanone Openeye Name: (4-methylsulfanylphenyl)-[(3S)-1-[[1-(3-pyridyl)pyrrol-2-yl]methyl]piperidin-1-ium-3-yl]methanone CAS Name: [4-(methylthio)phenyl]-[(3S)-1-[[1-(3-pyridinyl)-2-pyrrolyl]methyl]-3-piperidin-1-iumyl]methanone IUPAC Name: (4-methylsulfanylphenyl)-[(3S)-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-1-ium-3-yl]methanone Traditional Name: [4-(methylthio)phenyl]-[(3S)-1-[[1-(3-pyridyl)pyrrol-2-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=CC=CN3C4=CN=CC=C4

Isomeric SMILES

CSC1=CC=C(C=C1)C(=O)[C@H]2CCC[NH+](C2)CC3=CC=CN3C4=CN=CC=C4

InChI

InChI=1S/C23H25N3OS/c1-28-22-10-8-18(9-11-22)23(27)19-5-3-13-25(16-19)17-21-7-4-14-26(21)20-6-2-12-24-15-20/h2,4,6-12,14-15,19H,3,5,13,16-17H2,1H3/p+1/t19-/m0/s1