2-[4-[2-(4-bromanyl-2-methyl-phenyl)sulfanylethanoyl]piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)ethanamide

Systemtic Name: 2-[4-[2-(4-bromanyl-2-methyl-phenyl)sulfanylethanoyl]piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)ethanamide Openeye Name: 2-[4-[2-(4-bromo-2-methyl-phenyl)sulfanylacetyl]piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide CAS Name: 2-[4-[2-[(4-bromo-2-methylphenyl)thio]-1-oxoethyl]-1-piperazin-1-iumyl]-N-(2,6-dimethylphenyl)acetamide IUPAC Name: 2-[4-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide Traditional Name: 2-[4-[2-[(4-bromo-2-methyl-phenyl)thio]acetyl]piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide Formula: C23H29BrN3O2S+ MolecularWeight: 491.46426

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC=C1)C)NC(=O)C[NH+]2CCN(CC2)C(=O)CSC3=C(C=C(C=C3)Br)C

Isomeric SMILES

CC1=C(C(=CC=C1)C)NC(=O)C[NH+]2CCN(CC2)C(=O)CSC3=C(C=C(C=C3)Br)C

InChI

InChI=1S/C23H28BrN3O2S/c1-16-5-4-6-17(2)23(16)25-21(28)14-26-9-11-27(12-10-26)22(29)15-30-20-8-7-19(24)13-18(20)3/h4-8,13H,9-12,14-15H2,1-3H3,(H,25,28)/p+1