ethyl (3S)-3-(2-phenoxyethyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-1-ium-3-carboxylate

Systemtic Name: ethyl (3S)-3-(2-phenoxyethyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-3-(2-phenoxyethyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-3-(2-phenoxyethyl)-1-[[1-(2-pyrimidinyl)-2-pyrrolyl]methyl]-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-3-(2-phenoxyethyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-3-(2-phenoxyethyl)-1-[[1-(2-pyrimidyl)pyrrol-2-yl]methyl]piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C25H31N4O3+ MolecularWeight: 435.53864

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1(CCC[NH+](C1)CC2=CC=CN2C3=NC=CC=N3)CCOC4=CC=CC=C4

Isomeric SMILES

CCOC(=O)[C@@]1(CCC[NH+](C1)CC2=CC=CN2C3=NC=CC=N3)CCOC4=CC=CC=C4

InChI

InChI=1S/C25H30N4O3/c1-2-31-23(30)25(13-18-32-22-10-4-3-5-11-22)12-7-16-28(20-25)19-21-9-6-17-29(21)24-26-14-8-15-27-24/h3-6,8-11,14-15,17H,2,7,12-13,16,18-20H2,1H3/p+1/t25-/m0/s1