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

Systemtic Name: [3-[(2S)-3-(azepan-1-ium-1-yl)-2-oxidanyl-propoxy]phenyl]methyl-(3-phenylpropyl)azanium Openeye Name: [3-[(2S)-3-(azepan-1-ium-1-yl)-2-hydroxy-propoxy]phenyl]methyl-(3-phenylpropyl)ammonium CAS Name: [3-[(2S)-3-(1-azepan-1-iumyl)-2-hydroxypropoxy]phenyl]methyl-(3-phenylpropyl)ammonium IUPAC Name: [3-[(2S)-3-(azepan-1-ium-1-yl)-2-hydroxypropoxy]phenyl]methyl-(3-phenylpropyl)azanium Traditional Name: [3-[(2S)-3-(azepan-1-ium-1-yl)-2-hydroxy-propoxy]benzyl]-(3-phenylpropyl)ammonium Formula: C25H38N2O2+2 MolecularWeight: 398.58142

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H36N2O2/c28-24(20-27-16-6-1-2-7-17-27)21-29-25-14-8-12-23(18-25)19-26-15-9-13-22-10-4-3-5-11-22/h3-5,8,10-12,14,18,24,26,28H,1-2,6-7,9,13,15-17,19-21H2/p+2/t24-/m0/s1