ethyl (3S)-1-[(5-acetamidoquinolin-2-yl)methyl]-3-(phenylmethyl)piperidin-1-ium-3-carboxylate

Systemtic Name: ethyl (3S)-1-[(5-acetamidoquinolin-2-yl)methyl]-3-(phenylmethyl)piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-1-[(5-acetamido-2-quinolyl)methyl]-3-benzyl-piperidin-1-ium-3-carboxylate CAS Name: (3S)-1-[(5-acetamido-2-quinolinyl)methyl]-3-(phenylmethyl)-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-[(5-acetamidoquinolin-2-yl)methyl]-3-benzylpiperidin-1-ium-3-carboxylate Traditional Name: (3S)-1-[(5-acetamido-2-quinolyl)methyl]-3-benzyl-piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C27H32N3O3+ MolecularWeight: 446.56128

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1(CCC[NH+](C1)CC2=NC3=C(C=C2)C(=CC=C3)NC(=O)C)CC4=CC=CC=C4

Isomeric SMILES

CCOC(=O)[C@@]1(CCC[NH+](C1)CC2=NC3=C(C=C2)C(=CC=C3)NC(=O)C)CC4=CC=CC=C4

InChI

InChI=1S/C27H31N3O3/c1-3-33-26(32)27(17-21-9-5-4-6-10-21)15-8-16-30(19-27)18-22-13-14-23-24(28-20(2)31)11-7-12-25(23)29-22/h4-7,9-14H,3,8,15-19H2,1-2H3,(H,28,31)/p+1/t27-/m0/s1