[(3S)-1-(isoquinolin-5-ylmethyl)piperidin-1-ium-3-yl]-(2-methylsulfanylphenyl)methanone

Systemtic Name: [(3S)-1-(isoquinolin-5-ylmethyl)piperidin-1-ium-3-yl]-(2-methylsulfanylphenyl)methanone Openeye Name: [(3S)-1-(5-isoquinolylmethyl)piperidin-1-ium-3-yl]-(2-methylsulfanylphenyl)methanone CAS Name: [(3S)-1-(5-isoquinolinylmethyl)-3-piperidin-1-iumyl]-[2-(methylthio)phenyl]methanone IUPAC Name: [(3S)-1-(isoquinolin-5-ylmethyl)piperidin-1-ium-3-yl]-(2-methylsulfanylphenyl)methanone Traditional Name: [(3S)-1-(5-isoquinolylmethyl)piperidin-1-ium-3-yl]-[2-(methylthio)phenyl]methanone Formula: C23H25N2OS+ MolecularWeight: 377.5224

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=CC=C1C(=O)C2CCC[NH+](C2)CC3=CC=CC4=C3C=CN=C4

Isomeric SMILES

CSC1=CC=CC=C1C(=O)[C@H]2CCC[NH+](C2)CC3=CC=CC4=C3C=CN=C4

InChI

InChI=1S/C23H24N2OS/c1-27-22-10-3-2-9-21(22)23(26)19-8-5-13-25(16-19)15-18-7-4-6-17-14-24-12-11-20(17)18/h2-4,6-7,9-12,14,19H,5,8,13,15-16H2,1H3/p+1/t19-/m0/s1