(2S)-3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-2-methyl-propanenitrile

Systemtic Name: (2S)-3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-2-methyl-propanenitrile Openeye Name: (2S)-3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-2-methyl-propanenitrile CAS Name: (2S)-3-[4-(2,4-dimethylphenyl)sulfonyl-1-piperazin-1-iumyl]-2-methylpropanenitrile IUPAC Name: (2S)-3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile Traditional Name: (2S)-3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-2-methyl-propionitrile Formula: C16H24N3O2S+ MolecularWeight: 322.44566

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H23N3O2S/c1-13-4-5-16(15(3)10-13)22(20,21)19-8-6-18(7-9-19)12-14(2)11-17/h4-5,10,14H,6-9,12H2,1-3H3/p+1/t14-/m1/s1