4-[4-[(2S)-2-oxidanyl-3-piperidin-1-ium-1-yl-propoxy]phenyl]benzenecarbonitrile

Systemtic Name: 4-[4-[(2S)-2-oxidanyl-3-piperidin-1-ium-1-yl-propoxy]phenyl]benzenecarbonitrile Openeye Name: 4-[4-[(2S)-2-hydroxy-3-piperidin-1-ium-1-yl-propoxy]phenyl]benzonitrile CAS Name: 4-[4-[(2S)-2-hydroxy-3-(1-piperidin-1-iumyl)propoxy]phenyl]benzonitrile IUPAC Name: 4-[4-[(2S)-2-hydroxy-3-piperidin-1-ium-1-ylpropoxy]phenyl]benzonitrile Traditional Name: 4-[4-[(2S)-2-hydroxy-3-piperidin-1-ium-1-yl-propoxy]phenyl]benzonitrile Formula: C21H25N2O2+ MolecularWeight: 337.4354

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Descriptors Computed from Structure

Canonical SMILES:

C1CC[NH+](CC1)CC(COC2=CC=C(C=C2)C3=CC=C(C=C3)C#N)O

Isomeric SMILES

C1CC[NH+](CC1)C[C@@H](COC2=CC=C(C=C2)C3=CC=C(C=C3)C#N)O

InChI

InChI=1S/C21H24N2O2/c22-14-17-4-6-18(7-5-17)19-8-10-21(11-9-19)25-16-20(24)15-23-12-2-1-3-13-23/h4-11,20,24H,1-3,12-13,15-16H2/p+1/t20-/m0/s1