ethyl (3S)-1-[2-oxidanylidene-2-[[1-(phenylmethyl)piperidin-1-ium-4-yl]amino]ethyl]piperidin-1-ium-3-carboxylate

Systemtic Name: ethyl (3S)-1-[2-oxidanylidene-2-[[1-(phenylmethyl)piperidin-1-ium-4-yl]amino]ethyl]piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-1-[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxo-ethyl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-1-[2-oxo-2-[[1-(phenylmethyl)-4-piperidin-1-iumyl]amino]ethyl]-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-1-[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-keto-ethyl]piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C22H35N3O3+2 MolecularWeight: 389.5316

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCC[NH+](C1)CC(=O)NC2CC[NH+](CC2)CC3=CC=CC=C3

Isomeric SMILES

CCOC(=O)[C@H]1CCC[NH+](C1)CC(=O)NC2CC[NH+](CC2)CC3=CC=CC=C3

InChI

InChI=1S/C22H33N3O3/c1-2-28-22(27)19-9-6-12-25(16-19)17-21(26)23-20-10-13-24(14-11-20)15-18-7-4-3-5-8-18/h3-5,7-8,19-20H,2,6,9-17H2,1H3,(H,23,26)/p+2/t19-/m0/s1