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

Systemtic Name: [3-[(2S)-3-(azepan-1-ium-1-yl)-2-oxidanyl-propoxy]phenyl]methyl-(2-pyridin-4-ylethyl)azanium Openeye Name: [3-[(2S)-3-(azepan-1-ium-1-yl)-2-hydroxy-propoxy]phenyl]methyl-[2-(4-pyridyl)ethyl]ammonium CAS Name: [3-[(2S)-3-(1-azepan-1-iumyl)-2-hydroxypropoxy]phenyl]methyl-(2-pyridin-4-ylethyl)ammonium IUPAC Name: [3-[(2S)-3-(azepan-1-ium-1-yl)-2-hydroxypropoxy]phenyl]methyl-(2-pyridin-4-ylethyl)azanium Traditional Name: [3-[(2S)-3-(azepan-1-ium-1-yl)-2-hydroxy-propoxy]benzyl]-[2-(4-pyridyl)ethyl]ammonium Formula: C23H35N3O2+2 MolecularWeight: 385.5429

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC[NH+](CC1)CC(COC2=CC=CC(=C2)C[NH2+]CCC3=CC=NC=C3)O

Isomeric SMILES

C1CCC[NH+](CC1)C[C@@H](COC2=CC=CC(=C2)C[NH2+]CCC3=CC=NC=C3)O

InChI

InChI=1S/C23H33N3O2/c27-22(18-26-14-3-1-2-4-15-26)19-28-23-7-5-6-21(16-23)17-25-13-10-20-8-11-24-12-9-20/h5-9,11-12,16,22,25,27H,1-4,10,13-15,17-19H2/p+2/t22-/m0/s1