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

Systemtic Name: ethyl (3S)-3-[(3-chlorophenyl)methyl]-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-3-[(3-chlorophenyl)methyl]-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-3-[(3-chlorophenyl)methyl]-1-[[1-(2-pyrimidinyl)-2-pyrrolyl]methyl]-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-3-[(3-chlorophenyl)methyl]-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-3-(3-chlorobenzyl)-1-[[1-(2-pyrimidyl)pyrrol-2-yl]methyl]piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C24H28ClN4O2+ MolecularWeight: 439.95772

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1(CCC[NH+](C1)CC2=CC=CN2C3=NC=CC=N3)CC4=CC(=CC=C4)Cl

Isomeric SMILES

CCOC(=O)[C@@]1(CCC[NH+](C1)CC2=CC=CN2C3=NC=CC=N3)CC4=CC(=CC=C4)Cl

InChI

InChI=1S/C24H27ClN4O2/c1-2-31-22(30)24(16-19-7-3-8-20(25)15-19)10-5-13-28(18-24)17-21-9-4-14-29(21)23-26-11-6-12-27-23/h3-4,6-9,11-12,14-15H,2,5,10,13,16-18H2,1H3/p+1/t24-/m0/s1