4-[(2S)-3-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]-2-oxidanyl-propoxy]benzenecarbonitrile

Systemtic Name: 4-[(2S)-3-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]-2-oxidanyl-propoxy]benzenecarbonitrile Openeye Name: 4-[(2S)-3-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]-2-hydroxy-propoxy]benzonitrile CAS Name: 4-[(2S)-3-[4-(2,3-dimethylphenyl)-1-piperazin-1-iumyl]-2-hydroxypropoxy]benzonitrile IUPAC Name: 4-[(2S)-3-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]-2-hydroxypropoxy]benzonitrile Traditional Name: 4-[(2S)-3-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]-2-hydroxy-propoxy]benzonitrile Formula: C22H28N3O2+ MolecularWeight: 366.47662

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC=C1)N2CC[NH+](CC2)CC(COC3=CC=C(C=C3)C#N)O)C

Isomeric SMILES

CC1=C(C(=CC=C1)N2CC[NH+](CC2)C[C@@H](COC3=CC=C(C=C3)C#N)O)C

InChI

InChI=1S/C22H27N3O2/c1-17-4-3-5-22(18(17)2)25-12-10-24(11-13-25)15-20(26)16-27-21-8-6-19(14-23)7-9-21/h3-9,20,26H,10-13,15-16H2,1-2H3/p+1/t20-/m0/s1