methyl (2S)-4-piperidin-1-ium-4-ylcarbonyl-1-pyridin-3-ylcarbonyl-piperazine-2-carboxylate

Systemtic Name: methyl (2S)-4-piperidin-1-ium-4-ylcarbonyl-1-pyridin-3-ylcarbonyl-piperazine-2-carboxylate Openeye Name: methyl (2S)-4-(piperidin-1-ium-4-carbonyl)-1-(pyridine-3-carbonyl)piperazine-2-carboxylate CAS Name: (2S)-4-[oxo(4-piperidin-1-iumyl)methyl]-1-[oxo(3-pyridinyl)methyl]-2-piperazinecarboxylic acid methyl ester IUPAC Name: methyl (2S)-4-(piperidin-1-ium-4-carbonyl)-1-(pyridine-3-carbonyl)piperazine-2-carboxylate Traditional Name: (2S)-1-nicotinoyl-4-(piperidin-1-ium-4-carbonyl)piperazine-2-carboxylic acid methyl ester Formula: C18H25N4O4+ MolecularWeight: 361.4155

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1CN(CCN1C(=O)C2=CN=CC=C2)C(=O)C3CC[NH2+]CC3

Isomeric SMILES

COC(=O)[C@@H]1CN(CCN1C(=O)C2=CN=CC=C2)C(=O)C3CC[NH2+]CC3

InChI

InChI=1S/C18H24N4O4/c1-26-18(25)15-12-21(16(23)13-4-7-19-8-5-13)9-10-22(15)17(24)14-3-2-6-20-11-14/h2-3,6,11,13,15,19H,4-5,7-10,12H2,1H3/p+1/t15-/m0/s1