4-methoxy-N-[[(3S)-1-(3-phenylprop-2-ynyl)piperidin-1-ium-3-yl]methyl]benzenesulfonamide

Systemtic Name: 4-methoxy-N-[[(3S)-1-(3-phenylprop-2-ynyl)piperidin-1-ium-3-yl]methyl]benzenesulfonamide Openeye Name: 4-methoxy-N-[[(3S)-1-(3-phenylprop-2-ynyl)piperidin-1-ium-3-yl]methyl]benzenesulfonamide CAS Name: 4-methoxy-N-[[(3S)-1-(3-phenylprop-2-ynyl)-3-piperidin-1-iumyl]methyl]benzenesulfonamide IUPAC Name: 4-methoxy-N-[[(3S)-1-(3-phenylprop-2-ynyl)piperidin-1-ium-3-yl]methyl]benzenesulfonamide Traditional Name: 4-methoxy-N-[[(3S)-1-(3-phenylprop-2-ynyl)piperidin-1-ium-3-yl]methyl]benzenesulfonamide Formula: C22H27N2O3S+ MolecularWeight: 399.52638

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)S(=O)(=O)NCC2CCC[NH+](C2)CC#CC3=CC=CC=C3

Isomeric SMILES

COC1=CC=C(C=C1)S(=O)(=O)NC[C@H]2CCC[NH+](C2)CC#CC3=CC=CC=C3

InChI

InChI=1S/C22H26N2O3S/c1-27-21-11-13-22(14-12-21)28(25,26)23-17-20-10-6-16-24(18-20)15-5-9-19-7-3-2-4-8-19/h2-4,7-8,11-14,20,23H,6,10,15-18H2,1H3/p+1/t20-/m1/s1