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

Systemtic Name: ethyl (3R)-3-phenethyl-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3R)-3-phenethyl-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-1-ium-3-carboxylate CAS Name: (3R)-3-phenethyl-1-[[1-(2-pyrimidinyl)-2-pyrrolyl]methyl]-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3R)-3-phenethyl-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-1-ium-3-carboxylate Traditional Name: (3R)-3-phenethyl-1-[[1-(2-pyrimidyl)pyrrol-2-yl]methyl]piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C25H31N4O2+ MolecularWeight: 419.53924

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1(CCC[NH+](C1)CC2=CC=CN2C3=NC=CC=N3)CCC4=CC=CC=C4

Isomeric SMILES

CCOC(=O)[C@@]1(CCC[NH+](C1)CC2=CC=CN2C3=NC=CC=N3)CCC4=CC=CC=C4

InChI

InChI=1S/C25H30N4O2/c1-2-31-23(30)25(14-12-21-9-4-3-5-10-21)13-7-17-28(20-25)19-22-11-6-18-29(22)24-26-15-8-16-27-24/h3-6,8-11,15-16,18H,2,7,12-14,17,19-20H2,1H3/p+1/t25-/m0/s1