2-[4-[2-(4-bromanyl-2-methyl-phenyl)sulfanylethanoyl]piperazin-1-ium-1-yl]-N-(phenylmethyl)ethanamide

Systemtic Name: 2-[4-[2-(4-bromanyl-2-methyl-phenyl)sulfanylethanoyl]piperazin-1-ium-1-yl]-N-(phenylmethyl)ethanamide Openeye Name: N-benzyl-2-[4-[2-(4-bromo-2-methyl-phenyl)sulfanylacetyl]piperazin-1-ium-1-yl]acetamide CAS Name: 2-[4-[2-[(4-bromo-2-methylphenyl)thio]-1-oxoethyl]-1-piperazin-1-iumyl]-N-(phenylmethyl)acetamide IUPAC Name: N-benzyl-2-[4-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]piperazin-1-ium-1-yl]acetamide Traditional Name: N-benzyl-2-[4-[2-[(4-bromo-2-methyl-phenyl)thio]acetyl]piperazin-1-ium-1-yl]acetamide Formula: C22H27BrN3O2S+ MolecularWeight: 477.43768

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)Br)SCC(=O)N2CC[NH+](CC2)CC(=O)NCC3=CC=CC=C3

Isomeric SMILES

CC1=C(C=CC(=C1)Br)SCC(=O)N2CC[NH+](CC2)CC(=O)NCC3=CC=CC=C3

InChI

InChI=1S/C22H26BrN3O2S/c1-17-13-19(23)7-8-20(17)29-16-22(28)26-11-9-25(10-12-26)15-21(27)24-14-18-5-3-2-4-6-18/h2-8,13H,9-12,14-16H2,1H3,(H,24,27)/p+1