[(3S)-3-(azepan-1-ium-1-yl)-3-(3-methoxy-2-oxidanyl-phenyl)propyl]azanium

Systemtic Name: [(3S)-3-(azepan-1-ium-1-yl)-3-(3-methoxy-2-oxidanyl-phenyl)propyl]azanium Openeye Name: [(3S)-3-(azepan-1-ium-1-yl)-3-(2-hydroxy-3-methoxy-phenyl)propyl]ammonium CAS Name: [(3S)-3-(1-azepan-1-iumyl)-3-(2-hydroxy-3-methoxyphenyl)propyl]ammonium IUPAC Name: [(3S)-3-(azepan-1-ium-1-yl)-3-(2-hydroxy-3-methoxyphenyl)propyl]azanium Traditional Name: [(3S)-3-(azepan-1-ium-1-yl)-3-(2-hydroxy-3-methoxy-phenyl)propyl]ammonium Formula: C16H28N2O2+2 MolecularWeight: 280.40572

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC(=C1O)C(CC[NH3+])[NH+]2CCCCCC2

Isomeric SMILES

COC1=CC=CC(=C1O)[C@H](CC[NH3+])[NH+]2CCCCCC2

InChI

InChI=1S/C16H26N2O2/c1-20-15-8-6-7-13(16(15)19)14(9-10-17)18-11-4-2-3-5-12-18/h6-8,14,19H,2-5,9-12,17H2,1H3/p+2/t14-/m0/s1