2-methylsulfanyl-N-[(3S)-1-(3-phenylpropyl)piperidin-1-ium-3-yl]pyridine-3-carboxamide

Systemtic Name: 2-methylsulfanyl-N-[(3S)-1-(3-phenylpropyl)piperidin-1-ium-3-yl]pyridine-3-carboxamide Openeye Name: 2-methylsulfanyl-N-[(3S)-1-(3-phenylpropyl)piperidin-1-ium-3-yl]pyridine-3-carboxamide CAS Name: 2-(methylthio)-N-[(3S)-1-(3-phenylpropyl)-3-piperidin-1-iumyl]-3-pyridinecarboxamide IUPAC Name: 2-methylsulfanyl-N-[(3S)-1-(3-phenylpropyl)piperidin-1-ium-3-yl]pyridine-3-carboxamide Traditional Name: 2-(methylthio)-N-[(3S)-1-(3-phenylpropyl)piperidin-1-ium-3-yl]nicotinamide Formula: C21H28N3OS+ MolecularWeight: 370.53152

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=C(C=CC=N1)C(=O)NC2CCC[NH+](C2)CCCC3=CC=CC=C3

Isomeric SMILES

CSC1=C(C=CC=N1)C(=O)N[C@H]2CCC[NH+](C2)CCCC3=CC=CC=C3

InChI

InChI=1S/C21H27N3OS/c1-26-21-19(12-5-13-22-21)20(25)23-18-11-7-15-24(16-18)14-6-10-17-8-3-2-4-9-17/h2-5,8-9,12-13,18H,6-7,10-11,14-16H2,1H3,(H,23,25)/p+1/t18-/m0/s1