ethyl (3S)-1-[1-[(3-bromanyl-5-methoxy-4-oxidanyl-phenyl)methyl]piperidin-1-ium-4-yl]carbonylpiperidine-3-carboxylate

Systemtic Name: ethyl (3S)-1-[1-[(3-bromanyl-5-methoxy-4-oxidanyl-phenyl)methyl]piperidin-1-ium-4-yl]carbonylpiperidine-3-carboxylate Openeye Name: ethyl (3S)-1-[1-[(3-bromo-4-hydroxy-5-methoxy-phenyl)methyl]piperidin-1-ium-4-carbonyl]piperidine-3-carboxylate CAS Name: (3S)-1-[[1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-4-piperidin-1-iumyl]-oxomethyl]-3-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-[1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidin-1-ium-4-carbonyl]piperidine-3-carboxylate Traditional Name: (3S)-1-[1-(3-bromo-4-hydroxy-5-methoxy-benzyl)piperidin-1-ium-4-carbonyl]nipecotic acid ethyl ester Formula: C22H32BrN2O5+ MolecularWeight: 484.40388

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCCN(C1)C(=O)C2CC[NH+](CC2)CC3=CC(=C(C(=C3)Br)O)OC

Isomeric SMILES

CCOC(=O)[C@H]1CCCN(C1)C(=O)C2CC[NH+](CC2)CC3=CC(=C(C(=C3)Br)O)OC

InChI

InChI=1S/C22H31BrN2O5/c1-3-30-22(28)17-5-4-8-25(14-17)21(27)16-6-9-24(10-7-16)13-15-11-18(23)20(26)19(12-15)29-2/h11-12,16-17,26H,3-10,13-14H2,1-2H3/p+1/t17-/m0/s1