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

Systemtic Name: ethyl (3S)-3-(2-methoxyethyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-3-(2-methoxyethyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-3-(2-methoxyethyl)-1-[[1-(2-pyrimidinyl)-2-pyrrolyl]methyl]-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-3-(2-methoxyethyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-3-(2-methoxyethyl)-1-[[1-(2-pyrimidyl)pyrrol-2-yl]methyl]piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C20H29N4O3+ MolecularWeight: 373.46926

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H28N4O3/c1-3-27-18(25)20(9-14-26-2)8-5-12-23(16-20)15-17-7-4-13-24(17)19-21-10-6-11-22-19/h4,6-7,10-11,13H,3,5,8-9,12,14-16H2,1-2H3/p+1/t20-/m0/s1