(2S)-2-acetamido-N-[[2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-1-ium-3-yl]methyl]propanamide

Systemtic Name: (2S)-2-acetamido-N-[[2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-1-ium-3-yl]methyl]propanamide Openeye Name: (2S)-2-acetamido-N-[[2-[4-(o-tolyl)piperazin-1-yl]pyridin-1-ium-3-yl]methyl]propanamide CAS Name: (2S)-2-acetamido-N-[[2-[4-(2-methylphenyl)-1-piperazinyl]-3-pyridin-1-iumyl]methyl]propanamide IUPAC Name: (2S)-2-acetamido-N-[[2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-1-ium-3-yl]methyl]propanamide Traditional Name: (2S)-2-acetamido-N-[[2-[4-(o-tolyl)piperazino]pyridin-1-ium-3-yl]methyl]propionamide Formula: C22H30N5O2+ MolecularWeight: 396.5059

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1N2CCN(CC2)C3=C(C=CC=[NH+]3)CNC(=O)C(C)NC(=O)C

Isomeric SMILES

CC1=CC=CC=C1N2CCN(CC2)C3=C(C=CC=[NH+]3)CNC(=O)[C@H](C)NC(=O)C

InChI

InChI=1S/C22H29N5O2/c1-16-7-4-5-9-20(16)26-11-13-27(14-12-26)21-19(8-6-10-23-21)15-24-22(29)17(2)25-18(3)28/h4-10,17H,11-15H2,1-3H3,(H,24,29)(H,25,28)/p+1/t17-/m0/s1