(1S)-2-(azepan-1-ium-1-yl)-1-(3,4-dimethoxyphenyl)ethanol

Systemtic Name: (1S)-2-(azepan-1-ium-1-yl)-1-(3,4-dimethoxyphenyl)ethanol Openeye Name: (1S)-2-(azepan-1-ium-1-yl)-1-(3,4-dimethoxyphenyl)ethanol CAS Name: (1S)-2-(1-azepan-1-iumyl)-1-(3,4-dimethoxyphenyl)ethanol IUPAC Name: (1S)-2-(azepan-1-ium-1-yl)-1-(3,4-dimethoxyphenyl)ethanol Traditional Name: (1S)-2-(azepan-1-ium-1-yl)-1-(3,4-dimethoxyphenyl)ethanol Formula: C16H26NO3+ MolecularWeight: 280.38254

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H25NO3/c1-19-15-8-7-13(11-16(15)20-2)14(18)12-17-9-5-3-4-6-10-17/h7-8,11,14,18H,3-6,9-10,12H2,1-2H3/p+1/t14-/m1/s1