(2S)-2-[4-(3,4-dimethylphenyl)carbonylpiperazin-1-ium-1-yl]-2-phenyl-ethanenitrile

Systemtic Name: (2S)-2-[4-(3,4-dimethylphenyl)carbonylpiperazin-1-ium-1-yl]-2-phenyl-ethanenitrile Openeye Name: (2S)-2-[4-(3,4-dimethylbenzoyl)piperazin-1-ium-1-yl]-2-phenyl-acetonitrile CAS Name: (2S)-2-[4-[(3,4-dimethylphenyl)-oxomethyl]-1-piperazin-1-iumyl]-2-phenylacetonitrile IUPAC Name: (2S)-2-[4-(3,4-dimethylbenzoyl)piperazin-1-ium-1-yl]-2-phenylacetonitrile Traditional Name: (2S)-2-[4-(3,4-dimethylbenzoyl)piperazin-1-ium-1-yl]-2-phenyl-acetonitrile Formula: C21H24N3O+ MolecularWeight: 334.43476

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H23N3O/c1-16-8-9-19(14-17(16)2)21(25)24-12-10-23(11-13-24)20(15-22)18-6-4-3-5-7-18/h3-9,14,20H,10-13H2,1-2H3/p+1/t20-/m1/s1