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

Systemtic Name: [3-[(2S)-3-(azepan-1-ium-1-yl)-2-oxidanyl-propoxy]phenyl]methyl-(2-pyrazol-1-ylethyl)azanium Openeye Name: [3-[(2S)-3-(azepan-1-ium-1-yl)-2-hydroxy-propoxy]phenyl]methyl-(2-pyrazol-1-ylethyl)ammonium CAS Name: [3-[(2S)-3-(1-azepan-1-iumyl)-2-hydroxypropoxy]phenyl]methyl-[2-(1-pyrazolyl)ethyl]ammonium IUPAC Name: [3-[(2S)-3-(azepan-1-ium-1-yl)-2-hydroxypropoxy]phenyl]methyl-(2-pyrazol-1-ylethyl)azanium Traditional Name: [3-[(2S)-3-(azepan-1-ium-1-yl)-2-hydroxy-propoxy]benzyl]-(2-pyrazol-1-ylethyl)ammonium Formula: C21H34N4O2+2 MolecularWeight: 374.52026

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC[NH+](CC1)CC(COC2=CC=CC(=C2)C[NH2+]CCN3C=CC=N3)O

Isomeric SMILES

C1CCC[NH+](CC1)C[C@@H](COC2=CC=CC(=C2)C[NH2+]CCN3C=CC=N3)O

InChI

InChI=1S/C21H32N4O2/c26-20(17-24-11-3-1-2-4-12-24)18-27-21-8-5-7-19(15-21)16-22-10-14-25-13-6-9-23-25/h5-9,13,15,20,22,26H,1-4,10-12,14,16-18H2/p+2/t20-/m0/s1