N-[5-bromanyl-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-2-(2,4-dimethylphenyl)sulfanyl-ethanamide

Systemtic Name: N-[5-bromanyl-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-2-(2,4-dimethylphenyl)sulfanyl-ethanamide Openeye Name: N-[5-bromo-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-2-(2,4-dimethylphenyl)sulfanyl-acetamide CAS Name: N-[5-bromo-2-(4-methyl-1-piperazin-4-iumyl)phenyl]-2-[(2,4-dimethylphenyl)thio]acetamide IUPAC Name: N-[5-bromo-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-2-(2,4-dimethylphenyl)sulfanylacetamide Traditional Name: N-[5-bromo-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-2-[(2,4-dimethylphenyl)thio]acetamide Formula: C21H27BrN3OS+ MolecularWeight: 449.42758

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)SCC(=O)NC2=C(C=CC(=C2)Br)N3CC[NH+](CC3)C)C

Isomeric SMILES

CC1=CC(=C(C=C1)SCC(=O)NC2=C(C=CC(=C2)Br)N3CC[NH+](CC3)C)C

InChI

InChI=1S/C21H26BrN3OS/c1-15-4-7-20(16(2)12-15)27-14-21(26)23-18-13-17(22)5-6-19(18)25-10-8-24(3)9-11-25/h4-7,12-13H,8-11,14H2,1-3H3,(H,23,26)/p+1