(2S)-N-(2-bromanyl-4-methyl-phenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide

Systemtic Name: (2S)-N-(2-bromanyl-4-methyl-phenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide Openeye Name: (2S)-N-(2-bromo-4-methyl-phenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide CAS Name: (2S)-N-(2-bromo-4-methylphenyl)-2-[4-(2-hydroxyphenyl)-1-piperazin-1-iumyl]propanamide IUPAC Name: (2S)-N-(2-bromo-4-methylphenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide Traditional Name: (2S)-N-(2-bromo-4-methyl-phenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propionamide Formula: C20H25BrN3O2+ MolecularWeight: 419.3354

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)NC(=O)C(C)[NH+]2CCN(CC2)C3=CC=CC=C3O)Br

Isomeric SMILES

CC1=CC(=C(C=C1)NC(=O)[C@H](C)[NH+]2CCN(CC2)C3=CC=CC=C3O)Br

InChI

InChI=1S/C20H24BrN3O2/c1-14-7-8-17(16(21)13-14)22-20(26)15(2)23-9-11-24(12-10-23)18-5-3-4-6-19(18)25/h3-8,13,15,25H,9-12H2,1-2H3,(H,22,26)/p+1/t15-/m0/s1