2-[4-[2-[(2-methylsulfanylphenyl)amino]-2-oxidanylidene-ethyl]-1,4-diazepan-1-ium-1-yl]-N-propan-2-yl-ethanamide

Systemtic Name: 2-[4-[2-[(2-methylsulfanylphenyl)amino]-2-oxidanylidene-ethyl]-1,4-diazepan-1-ium-1-yl]-N-propan-2-yl-ethanamide Openeye Name: N-isopropyl-2-[4-[2-(2-methylsulfanylanilino)-2-oxo-ethyl]-1,4-diazepan-1-ium-1-yl]acetamide CAS Name: 2-[4-[2-[2-(methylthio)anilino]-2-oxoethyl]-1,4-diazepan-1-ium-1-yl]-N-propan-2-ylacetamide IUPAC Name: 2-[4-[2-(2-methylsulfanylanilino)-2-oxoethyl]-1,4-diazepan-1-ium-1-yl]-N-propan-2-ylacetamide Traditional Name: N-isopropyl-2-[4-[2-keto-2-[2-(methylthio)anilino]ethyl]-1,4-diazepan-1-ium-1-yl]acetamide Formula: C19H31N4O2S+ MolecularWeight: 379.54004

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)NC(=O)C[NH+]1CCCN(CC1)CC(=O)NC2=CC=CC=C2SC

Isomeric SMILES

CC(C)NC(=O)C[NH+]1CCCN(CC1)CC(=O)NC2=CC=CC=C2SC

InChI

InChI=1S/C19H30N4O2S/c1-15(2)20-18(24)13-22-9-6-10-23(12-11-22)14-19(25)21-16-7-4-5-8-17(16)26-3/h4-5,7-8,15H,6,9-14H2,1-3H3,(H,20,24)(H,21,25)/p+1