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

Systemtic Name: ethyl 4-[(3S)-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-1-ium-3-yl]piperazine-1-carboxylate Openeye Name: ethyl 4-[(3S)-1-[[1-(3-pyridyl)pyrrol-2-yl]methyl]piperidin-1-ium-3-yl]piperazine-1-carboxylate CAS Name: 4-[(3S)-1-[[1-(3-pyridinyl)-2-pyrrolyl]methyl]-3-piperidin-1-iumyl]-1-piperazinecarboxylic acid ethyl ester IUPAC Name: ethyl 4-[(3S)-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-1-ium-3-yl]piperazine-1-carboxylate Traditional Name: 4-[(3S)-1-[[1-(3-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=CN=CC=C4

Isomeric SMILES

CCOC(=O)N1CCN(CC1)[C@H]2CCC[NH+](C2)CC3=CC=CN3C4=CN=CC=C4

InChI

InChI=1S/C22H31N5O2/c1-2-29-22(28)26-14-12-25(13-15-26)20-7-4-10-24(17-20)18-21-8-5-11-27(21)19-6-3-9-23-16-19/h3,5-6,8-9,11,16,20H,2,4,7,10,12-15,17-18H2,1H3/p+1/t20-/m0/s1