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

Systemtic Name: [3-[(2S)-3-(azepan-1-ium-1-yl)-2-oxidanyl-propoxy]phenyl]methyl-(3-pyridin-3-ylpropyl)azanium Openeye Name: [3-[(2S)-3-(azepan-1-ium-1-yl)-2-hydroxy-propoxy]phenyl]methyl-[3-(3-pyridyl)propyl]ammonium CAS Name: [3-[(2S)-3-(1-azepan-1-iumyl)-2-hydroxypropoxy]phenyl]methyl-[3-(3-pyridinyl)propyl]ammonium IUPAC Name: [3-[(2S)-3-(azepan-1-ium-1-yl)-2-hydroxypropoxy]phenyl]methyl-(3-pyridin-3-ylpropyl)azanium Traditional Name: [3-[(2S)-3-(azepan-1-ium-1-yl)-2-hydroxy-propoxy]benzyl]-[3-(3-pyridyl)propyl]ammonium Formula: C24H37N3O2+2 MolecularWeight: 399.56948

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC[NH+](CC1)CC(COC2=CC=CC(=C2)C[NH2+]CCCC3=CN=CC=C3)O

Isomeric SMILES

C1CCC[NH+](CC1)C[C@@H](COC2=CC=CC(=C2)C[NH2+]CCCC3=CN=CC=C3)O

InChI

InChI=1S/C24H35N3O2/c28-23(19-27-14-3-1-2-4-15-27)20-29-24-11-5-8-22(16-24)18-26-13-7-10-21-9-6-12-25-17-21/h5-6,8-9,11-12,16-17,23,26,28H,1-4,7,10,13-15,18-20H2/p+2/t23-/m0/s1