ethyl (3S)-1-[3-[1-(2,2-dimethylpropyl)piperidin-1-ium-4-yl]oxyphenyl]carbonylpiperidine-3-carboxylate

Systemtic Name: ethyl (3S)-1-[3-[1-(2,2-dimethylpropyl)piperidin-1-ium-4-yl]oxyphenyl]carbonylpiperidine-3-carboxylate Openeye Name: ethyl (3S)-1-[3-[1-(2,2-dimethylpropyl)piperidin-1-ium-4-yl]oxybenzoyl]piperidine-3-carboxylate CAS Name: (3S)-1-[[3-[[1-(2,2-dimethylpropyl)-4-piperidin-1-iumyl]oxy]phenyl]-oxomethyl]-3-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-[3-[1-(2,2-dimethylpropyl)piperidin-1-ium-4-yl]oxybenzoyl]piperidine-3-carboxylate Traditional Name: (3S)-1-[3-(1-neopentylpiperidin-1-ium-4-yl)oxybenzoyl]nipecotic acid ethyl ester Formula: C25H39N2O4+ MolecularWeight: 431.58816

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCCN(C1)C(=O)C2=CC(=CC=C2)OC3CC[NH+](CC3)CC(C)(C)C

Isomeric SMILES

CCOC(=O)[C@H]1CCCN(C1)C(=O)C2=CC(=CC=C2)OC3CC[NH+](CC3)CC(C)(C)C

InChI

InChI=1S/C25H38N2O4/c1-5-30-24(29)20-9-7-13-27(17-20)23(28)19-8-6-10-22(16-19)31-21-11-14-26(15-12-21)18-25(2,3)4/h6,8,10,16,20-21H,5,7,9,11-15,17-18H2,1-4H3/p+1/t20-/m0/s1