(2S)-N-(2-bromanyl-4-methyl-phenyl)-2-[4-(phenylmethyl)piperazine-1,4-diium-1-yl]propanamide

Systemtic Name: (2S)-N-(2-bromanyl-4-methyl-phenyl)-2-[4-(phenylmethyl)piperazine-1,4-diium-1-yl]propanamide Openeye Name: (2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2-bromo-4-methyl-phenyl)propanamide CAS Name: (2S)-N-(2-bromo-4-methylphenyl)-2-[4-(phenylmethyl)-1-piperazine-1,4-diiumyl]propanamide IUPAC Name: (2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2-bromo-4-methylphenyl)propanamide Traditional Name: (2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2-bromo-4-methyl-phenyl)propionamide Formula: C21H28BrN3O+2 MolecularWeight: 418.37052

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)NC(=O)C(C)[NH+]2CC[NH+](CC2)CC3=CC=CC=C3)Br

Isomeric SMILES

CC1=CC(=C(C=C1)NC(=O)[C@H](C)[NH+]2CC[NH+](CC2)CC3=CC=CC=C3)Br

InChI

InChI=1S/C21H26BrN3O/c1-16-8-9-20(19(22)14-16)23-21(26)17(2)25-12-10-24(11-13-25)15-18-6-4-3-5-7-18/h3-9,14,17H,10-13,15H2,1-2H3,(H,23,26)/p+2/t17-/m0/s1