1-[2-[[4-(2,5-dimethylphenyl)sulfanylphenyl]amino]-2-oxidanylidene-ethyl]piperidin-1-ium-4-carboxamide

Systemtic Name: 1-[2-[[4-(2,5-dimethylphenyl)sulfanylphenyl]amino]-2-oxidanylidene-ethyl]piperidin-1-ium-4-carboxamide Openeye Name: 1-[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxo-ethyl]piperidin-1-ium-4-carboxamide CAS Name: 1-[2-[4-[(2,5-dimethylphenyl)thio]anilino]-2-oxoethyl]-4-piperidin-1-iumcarboxamide IUPAC Name: 1-[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl]piperidin-1-ium-4-carboxamide Traditional Name: 1-[2-[4-[(2,5-dimethylphenyl)thio]anilino]-2-keto-ethyl]piperidin-1-ium-4-carboxamide Formula: C22H28N3O2S+ MolecularWeight: 398.54162

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C)SC2=CC=C(C=C2)NC(=O)C[NH+]3CCC(CC3)C(=O)N

Isomeric SMILES

CC1=CC(=C(C=C1)C)SC2=CC=C(C=C2)NC(=O)C[NH+]3CCC(CC3)C(=O)N

InChI

InChI=1S/C22H27N3O2S/c1-15-3-4-16(2)20(13-15)28-19-7-5-18(6-8-19)24-21(26)14-25-11-9-17(10-12-25)22(23)27/h3-8,13,17H,9-12,14H2,1-2H3,(H2,23,27)(H,24,26)/p+1