2-[4-[2-oxidanylidene-2-(2,4,5-trimethylphenyl)ethyl]piperazin-4-ium-1-yl]sulfonylbenzenecarbonitrile

Systemtic Name: 2-[4-[2-oxidanylidene-2-(2,4,5-trimethylphenyl)ethyl]piperazin-4-ium-1-yl]sulfonylbenzenecarbonitrile Openeye Name: 2-[4-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile CAS Name: 2-[[4-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]-1-piperazin-4-iumyl]sulfonyl]benzonitrile IUPAC Name: 2-[4-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile Traditional Name: 2-[4-[2-keto-2-(2,4,5-trimethylphenyl)ethyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile Formula: C22H26N3O3S+ MolecularWeight: 412.52514

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1C(=O)C[NH+]2CCN(CC2)S(=O)(=O)C3=CC=CC=C3C#N)C)C

Isomeric SMILES

CC1=CC(=C(C=C1C(=O)C[NH+]2CCN(CC2)S(=O)(=O)C3=CC=CC=C3C#N)C)C

InChI

InChI=1S/C22H25N3O3S/c1-16-12-18(3)20(13-17(16)2)21(26)15-24-8-10-25(11-9-24)29(27,28)22-7-5-4-6-19(22)14-23/h4-7,12-13H,8-11,15H2,1-3H3/p+1