(2S)-2-methyl-3-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile

Systemtic Name: (2S)-2-methyl-3-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile Openeye Name: (2S)-2-methyl-3-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile CAS Name: (2S)-2-methyl-3-[4-(2,3,5,6-tetramethylphenyl)sulfonyl-1-piperazin-1-iumyl]propanenitrile IUPAC Name: (2S)-2-methyl-3-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile Traditional Name: (2S)-2-methyl-3-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]propionitrile Formula: C18H28N3O2S+ MolecularWeight: 350.49882

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C(=C1C)S(=O)(=O)N2CC[NH+](CC2)CC(C)C#N)C)C

Isomeric SMILES

CC1=CC(=C(C(=C1C)S(=O)(=O)N2CC[NH+](CC2)C[C@H](C)C#N)C)C

InChI

InChI=1S/C18H27N3O2S/c1-13(11-19)12-20-6-8-21(9-7-20)24(22,23)18-16(4)14(2)10-15(3)17(18)5/h10,13H,6-9,12H2,1-5H3/p+1/t13-/m1/s1