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

Systemtic Name: [3-[(2S)-3-(azepan-1-ium-1-yl)-2-oxidanyl-propoxy]phenyl]methyl-(2-piperidin-1-ylethyl)azanium Openeye Name: [3-[(2S)-3-(azepan-1-ium-1-yl)-2-hydroxy-propoxy]phenyl]methyl-[2-(1-piperidyl)ethyl]ammonium CAS Name: [3-[(2S)-3-(1-azepan-1-iumyl)-2-hydroxypropoxy]phenyl]methyl-[2-(1-piperidinyl)ethyl]ammonium IUPAC Name: [3-[(2S)-3-(azepan-1-ium-1-yl)-2-hydroxypropoxy]phenyl]methyl-(2-piperidin-1-ylethyl)azanium Traditional Name: [3-[(2S)-3-(azepan-1-ium-1-yl)-2-hydroxy-propoxy]benzyl]-(2-piperidinoethyl)ammonium Formula: C23H41N3O2+2 MolecularWeight: 391.59054

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC[NH+](CC1)CC(COC2=CC=CC(=C2)C[NH2+]CCN3CCCCC3)O

Isomeric SMILES

C1CCC[NH+](CC1)C[C@@H](COC2=CC=CC(=C2)C[NH2+]CCN3CCCCC3)O

InChI

InChI=1S/C23H39N3O2/c27-22(19-26-14-4-1-2-5-15-26)20-28-23-10-8-9-21(17-23)18-24-11-16-25-12-6-3-7-13-25/h8-10,17,22,24,27H,1-7,11-16,18-20H2/p+2/t22-/m0/s1