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

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

Systemtic Name:ethyl (3S)-3-(2-phenoxyethyl)-1-[1-(pyridin-3-ylmethyl)piperidin-1-ium-4-yl]piperidin-1-ium-3-carboxylate
Openeye Name:ethyl (3S)-3-(2-phenoxyethyl)-1-[1-(3-pyridylmethyl)piperidin-1-ium-4-yl]piperidin-1-ium-3-carboxylate
CAS Name:(3S)-3-(2-phenoxyethyl)-1-[1-(3-pyridinylmethyl)-4-piperidin-1-iumyl]-3-piperidin-1-iumcarboxylic acid ethyl ester
IUPAC Name:ethyl (3S)-3-(2-phenoxyethyl)-1-[1-(pyridin-3-ylmethyl)piperidin-1-ium-4-yl]piperidin-1-ium-3-carboxylate
Traditional Name:(3S)-3-(2-phenoxyethyl)-1-[1-(3-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=CN=CC=C3)CCOC4=CC=CC=C4


Isomeric SMILES

CCOC(=O)[C@@]1(CCC[NH+](C1)C2CC[NH+](CC2)CC3=CN=CC=C3)CCOC4=CC=CC=C4


InChI

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


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