ethyl (3S)-3-(2-phenoxyethyl)-1-[1-(pyridin-2-ylmethyl)piperidin-1-ium-4-yl]piperidin-1-ium-3-carboxylate

Systemtic Name: ethyl (3S)-3-(2-phenoxyethyl)-1-[1-(pyridin-2-ylmethyl)piperidin-1-ium-4-yl]piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-3-(2-phenoxyethyl)-1-[1-(2-pyridylmethyl)piperidin-1-ium-4-yl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-3-(2-phenoxyethyl)-1-[1-(2-pyridinylmethyl)-4-piperidin-1-iumyl]-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-3-(2-phenoxyethyl)-1-[1-(pyridin-2-ylmethyl)piperidin-1-ium-4-yl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-3-(2-phenoxyethyl)-1-[1-(2-pyridylmethyl)piperidin-1-ium-4-yl]piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C27H39N3O3+2 MolecularWeight: 453.61686

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1(CCC[NH+](C1)C2CC[NH+](CC2)CC3=CC=CC=N3)CCOC4=CC=CC=C4

Isomeric SMILES

CCOC(=O)[C@@]1(CCC[NH+](C1)C2CC[NH+](CC2)CC3=CC=CC=N3)CCOC4=CC=CC=C4

InChI

InChI=1S/C27H37N3O3/c1-2-32-26(31)27(15-20-33-25-10-4-3-5-11-25)14-8-17-30(22-27)24-12-18-29(19-13-24)21-23-9-6-7-16-28-23/h3-7,9-11,16,24H,2,8,12-15,17-22H2,1H3/p+2/t27-/m0/s1