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

Systemtic Name: ethyl 4-phenethyl-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-1-ium-4-carboxylate Openeye Name: ethyl 4-phenethyl-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-1-ium-4-carboxylate CAS Name: 4-phenethyl-1-[[1-(2-pyrimidinyl)-2-pyrrolyl]methyl]-4-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-phenethyl-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-1-ium-4-carboxylate Traditional Name: 4-phenethyl-1-[[1-(2-pyrimidyl)pyrrol-2-yl]methyl]piperidin-1-ium-4-carboxylic acid ethyl ester Formula: C25H31N4O2+ MolecularWeight: 419.53924

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1(CC[NH+](CC1)CC2=CC=CN2C3=NC=CC=N3)CCC4=CC=CC=C4

Isomeric SMILES

CCOC(=O)C1(CC[NH+](CC1)CC2=CC=CN2C3=NC=CC=N3)CCC4=CC=CC=C4

InChI

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