(2S)-N-(2-bromanyl-4-methyl-phenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide

Systemtic Name: (2S)-N-(2-bromanyl-4-methyl-phenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide Openeye Name: (2S)-N-(2-bromo-4-methyl-phenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide CAS Name: (2S)-N-(2-bromo-4-methylphenyl)-2-[4-(2-pyridin-1-iumyl)-1-piperazin-1-iumyl]propanamide IUPAC Name: (2S)-N-(2-bromo-4-methylphenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide Traditional Name: (2S)-N-(2-bromo-4-methyl-phenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propionamide Formula: C19H25BrN4O+2 MolecularWeight: 405.332

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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=[NH+]3)Br

Isomeric SMILES

CC1=CC(=C(C=C1)NC(=O)[C@H](C)[NH+]2CCN(CC2)C3=CC=CC=[NH+]3)Br

InChI

InChI=1S/C19H23BrN4O/c1-14-6-7-17(16(20)13-14)22-19(25)15(2)23-9-11-24(12-10-23)18-5-3-4-8-21-18/h3-8,13,15H,9-12H2,1-2H3,(H,22,25)/p+2/t15-/m0/s1