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

Systemtic Name: ethyl (3S)-3-[(E)-3-phenylprop-2-enyl]-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-3-[(E)-cinnamyl]-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-3-[(E)-3-phenylprop-2-enyl]-1-[[1-(2-pyrimidinyl)-2-pyrrolyl]methyl]-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-3-[(E)-3-phenylprop-2-enyl]-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-3-[(E)-cinnamyl]-1-[[1-(2-pyrimidyl)pyrrol-2-yl]methyl]piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C26H31N4O2+ MolecularWeight: 431.54994

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C26H30N4O2/c1-2-32-24(31)26(14-6-12-22-10-4-3-5-11-22)15-8-18-29(21-26)20-23-13-7-19-30(23)25-27-16-9-17-28-25/h3-7,9-13,16-17,19H,2,8,14-15,18,20-21H2,1H3/p+1/b12-6+/t26-/m1/s1