[3-[(2S)-3-(4-methoxycarbonylpiperidin-1-ium-1-yl)-2-oxidanyl-propoxy]phenyl]methyl-(2-pyrazol-1-ylethyl)azanium

Systemtic Name: [3-[(2S)-3-(4-methoxycarbonylpiperidin-1-ium-1-yl)-2-oxidanyl-propoxy]phenyl]methyl-(2-pyrazol-1-ylethyl)azanium Openeye Name: [3-[(2S)-2-hydroxy-3-(4-methoxycarbonylpiperidin-1-ium-1-yl)propoxy]phenyl]methyl-(2-pyrazol-1-ylethyl)ammonium CAS Name: [3-[(2S)-2-hydroxy-3-(4-methoxycarbonyl-1-piperidin-1-iumyl)propoxy]phenyl]methyl-[2-(1-pyrazolyl)ethyl]ammonium IUPAC Name: [3-[(2S)-2-hydroxy-3-(4-methoxycarbonylpiperidin-1-ium-1-yl)propoxy]phenyl]methyl-(2-pyrazol-1-ylethyl)azanium Traditional Name: [3-[(2S)-3-(4-carbomethoxypiperidin-1-ium-1-yl)-2-hydroxy-propoxy]benzyl]-(2-pyrazol-1-ylethyl)ammonium Formula: C22H34N4O4+2 MolecularWeight: 418.52976

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1CC[NH+](CC1)CC(COC2=CC=CC(=C2)C[NH2+]CCN3C=CC=N3)O

Isomeric SMILES

COC(=O)C1CC[NH+](CC1)C[C@@H](COC2=CC=CC(=C2)C[NH2+]CCN3C=CC=N3)O

InChI

InChI=1S/C22H32N4O4/c1-29-22(28)19-6-11-25(12-7-19)16-20(27)17-30-21-5-2-4-18(14-21)15-23-9-13-26-10-3-8-24-26/h2-5,8,10,14,19-20,23,27H,6-7,9,11-13,15-17H2,1H3/p+2/t20-/m0/s1