(2S)-N-[(2R)-2-cyano-3-methyl-butan-2-yl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide

Systemtic Name: (2S)-N-[(2R)-2-cyano-3-methyl-butan-2-yl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide Openeye Name: (2S)-N-[(1R)-1-cyano-1,2-dimethyl-propyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide CAS Name: (2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[4-(2-pyridin-1-iumyl)-1-piperazin-1-iumyl]propanamide IUPAC Name: (2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide Traditional Name: (2S)-N-[(1R)-1-cyano-1,2-dimethyl-propyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propionamide Formula: C18H29N5O+2 MolecularWeight: 331.45576

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C)(C#N)NC(=O)C(C)[NH+]1CCN(CC1)C2=CC=CC=[NH+]2

Isomeric SMILES

C[C@@H](C(=O)N[C@@](C)(C#N)C(C)C)[NH+]1CCN(CC1)C2=CC=CC=[NH+]2

InChI

InChI=1S/C18H27N5O/c1-14(2)18(4,13-19)21-17(24)15(3)22-9-11-23(12-10-22)16-7-5-6-8-20-16/h5-8,14-15H,9-12H2,1-4H3,(H,21,24)/p+2/t15-,18-/m0/s1