ethyl 4-(2-phenoxyethyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-1-ium-4-carboxylate

Systemtic Name: ethyl 4-(2-phenoxyethyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-1-ium-4-carboxylate Openeye Name: ethyl 4-(2-phenoxyethyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-1-ium-4-carboxylate CAS Name: 4-(2-phenoxyethyl)-1-[[1-(2-pyrimidinyl)-2-pyrrolyl]methyl]-4-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-(2-phenoxyethyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-1-ium-4-carboxylate Traditional Name: 4-(2-phenoxyethyl)-1-[[1-(2-pyrimidyl)pyrrol-2-yl]methyl]piperidin-1-ium-4-carboxylic acid ethyl ester Formula: C25H31N4O3+ MolecularWeight: 435.53864

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1(CC[NH+](CC1)CC2=CC=CN2C3=NC=CC=N3)CCOC4=CC=CC=C4

Isomeric SMILES

CCOC(=O)C1(CC[NH+](CC1)CC2=CC=CN2C3=NC=CC=N3)CCOC4=CC=CC=C4

InChI

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