ethyl 4-[(3S)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-1-ium-3-yl]piperazine-1-carboxylate

Systemtic Name: ethyl 4-[(3S)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-1-ium-3-yl]piperazine-1-carboxylate Openeye Name: ethyl 4-[(3S)-1-[[1-(2-pyridyl)pyrrol-2-yl]methyl]piperidin-1-ium-3-yl]piperazine-1-carboxylate CAS Name: 4-[(3S)-1-[[1-(2-pyridinyl)-2-pyrrolyl]methyl]-3-piperidin-1-iumyl]-1-piperazinecarboxylic acid ethyl ester IUPAC Name: ethyl 4-[(3S)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-1-ium-3-yl]piperazine-1-carboxylate Traditional Name: 4-[(3S)-1-[[1-(2-pyridyl)pyrrol-2-yl]methyl]piperidin-1-ium-3-yl]piperazine-1-carboxylic acid ethyl ester Formula: C22H32N5O2+ MolecularWeight: 398.52178

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CCN(CC1)C2CCC[NH+](C2)CC3=CC=CN3C4=CC=CC=N4

Isomeric SMILES

CCOC(=O)N1CCN(CC1)[C@H]2CCC[NH+](C2)CC3=CC=CN3C4=CC=CC=N4

InChI

InChI=1S/C22H31N5O2/c1-2-29-22(28)26-15-13-25(14-16-26)19-7-5-11-24(17-19)18-20-8-6-12-27(20)21-9-3-4-10-23-21/h3-4,6,8-10,12,19H,2,5,7,11,13-18H2,1H3/p+1/t19-/m0/s1