(2S)-2-[4-(phenylmethyl)piperidin-1-ium-1-yl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide

Systemtic Name: (2S)-2-[4-(phenylmethyl)piperidin-1-ium-1-yl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide Openeye Name: (2S)-2-(4-benzylpiperidin-1-ium-1-yl)-N-(2-isopropylpyrazol-3-yl)propanamide CAS Name: (2S)-2-[4-(phenylmethyl)-1-piperidin-1-iumyl]-N-(2-propan-2-yl-3-pyrazolyl)propanamide IUPAC Name: (2S)-2-(4-benzylpiperidin-1-ium-1-yl)-N-(2-propan-2-ylpyrazol-3-yl)propanamide Traditional Name: (2S)-2-(4-benzylpiperidin-1-ium-1-yl)-N-(2-isopropylpyrazol-3-yl)propionamide Formula: C21H31N4O+ MolecularWeight: 355.49704

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)N1C(=CC=N1)NC(=O)C(C)[NH+]2CCC(CC2)CC3=CC=CC=C3

Isomeric SMILES

C[C@@H](C(=O)NC1=CC=NN1C(C)C)[NH+]2CCC(CC2)CC3=CC=CC=C3

InChI

InChI=1S/C21H30N4O/c1-16(2)25-20(9-12-22-25)23-21(26)17(3)24-13-10-19(11-14-24)15-18-7-5-4-6-8-18/h4-9,12,16-17,19H,10-11,13-15H2,1-3H3,(H,23,26)/p+1/t17-/m0/s1