[(3S)-1-(isoquinolin-5-ylmethyl)piperidin-1-ium-3-yl]-(4-methylsulfanylphenyl)methanone

Systemtic Name: [(3S)-1-(isoquinolin-5-ylmethyl)piperidin-1-ium-3-yl]-(4-methylsulfanylphenyl)methanone Openeye Name: [(3S)-1-(5-isoquinolylmethyl)piperidin-1-ium-3-yl]-(4-methylsulfanylphenyl)methanone CAS Name: [(3S)-1-(5-isoquinolinylmethyl)-3-piperidin-1-iumyl]-[4-(methylthio)phenyl]methanone IUPAC Name: [(3S)-1-(isoquinolin-5-ylmethyl)piperidin-1-ium-3-yl]-(4-methylsulfanylphenyl)methanone Traditional Name: [(3S)-1-(5-isoquinolylmethyl)piperidin-1-ium-3-yl]-[4-(methylthio)phenyl]methanone Formula: C23H25N2OS+ MolecularWeight: 377.5224

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=C(C=C1)C(=O)C2CCC[NH+](C2)CC3=CC=CC4=C3C=CN=C4

Isomeric SMILES

CSC1=CC=C(C=C1)C(=O)[C@H]2CCC[NH+](C2)CC3=CC=CC4=C3C=CN=C4

InChI

InChI=1S/C23H24N2OS/c1-27-21-9-7-17(8-10-21)23(26)20-6-3-13-25(16-20)15-19-5-2-4-18-14-24-12-11-22(18)19/h2,4-5,7-12,14,20H,3,6,13,15-16H2,1H3/p+1/t20-/m0/s1