[(3S)-3-(azepan-1-ium-1-yl)-3-(3-methoxy-4-oxidanyl-phenyl)propyl]azanium

Systemtic Name: [(3S)-3-(azepan-1-ium-1-yl)-3-(3-methoxy-4-oxidanyl-phenyl)propyl]azanium Openeye Name: [(3S)-3-(azepan-1-ium-1-yl)-3-(4-hydroxy-3-methoxy-phenyl)propyl]ammonium CAS Name: [(3S)-3-(1-azepan-1-iumyl)-3-(4-hydroxy-3-methoxyphenyl)propyl]ammonium IUPAC Name: [(3S)-3-(azepan-1-ium-1-yl)-3-(4-hydroxy-3-methoxyphenyl)propyl]azanium Traditional Name: [(3S)-3-(azepan-1-ium-1-yl)-3-(4-hydroxy-3-methoxy-phenyl)propyl]ammonium Formula: C16H28N2O2+2 MolecularWeight: 280.40572

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)C(CC[NH3+])[NH+]2CCCCCC2)O

Isomeric SMILES

COC1=C(C=CC(=C1)[C@H](CC[NH3+])[NH+]2CCCCCC2)O

InChI

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