2-(4-bromanyl-2-methyl-phenyl)sulfanyl-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone

Systemtic Name: 2-(4-bromanyl-2-methyl-phenyl)sulfanyl-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone Openeye Name: 2-(4-bromo-2-methyl-phenyl)sulfanyl-1-[4-(4-pyridylmethyl)piperazin-4-ium-1-yl]ethanone CAS Name: 2-[(4-bromo-2-methylphenyl)thio]-1-[4-(pyridin-4-ylmethyl)-1-piperazin-4-iumyl]ethanone IUPAC Name: 2-(4-bromo-2-methylphenyl)sulfanyl-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone Traditional Name: 2-[(4-bromo-2-methyl-phenyl)thio]-1-[4-(4-pyridylmethyl)piperazin-4-ium-1-yl]ethanone Formula: C19H23BrN3OS+ MolecularWeight: 421.37442

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)Br)SCC(=O)N2CC[NH+](CC2)CC3=CC=NC=C3

Isomeric SMILES

CC1=C(C=CC(=C1)Br)SCC(=O)N2CC[NH+](CC2)CC3=CC=NC=C3

InChI

InChI=1S/C19H22BrN3OS/c1-15-12-17(20)2-3-18(15)25-14-19(24)23-10-8-22(9-11-23)13-16-4-6-21-7-5-16/h2-7,12H,8-11,13-14H2,1H3/p+1