3-(azepan-1-ium-1-yl)-1-(4-butoxyphenyl)-2-phenyl-propan-1-ol bromide

Systemtic Name: 3-(azepan-1-ium-1-yl)-1-(4-butoxyphenyl)-2-phenyl-propan-1-ol bromide Openeye Name: 3-(azepan-1-ium-1-yl)-1-(4-butoxyphenyl)-2-phenyl-propan-1-ol bromide CAS Name: 3-(1-azepan-1-iumyl)-1-(4-butoxyphenyl)-2-phenyl-1-propanol bromide IUPAC Name: 3-(azepan-1-ium-1-yl)-1-(4-butoxyphenyl)-2-phenylpropan-1-ol bromide Traditional Name: 3-(azepan-1-ium-1-yl)-1-(4-butoxyphenyl)-2-phenyl-propan-1-ol bromide Formula: C25H36BrNO2 MolecularWeight: 462.46284

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=CC=C(C=C1)C(C(C[NH+]2CCCCCC2)C3=CC=CC=C3)O.[Br-]

Isomeric SMILES

CCCCOC1=CC=C(C=C1)C(C(C[NH+]2CCCCCC2)C3=CC=CC=C3)O.[Br-]

InChI

InChI=1S/C25H35NO2.BrH/c1-2-3-19-28-23-15-13-22(14-16-23)25(27)24(21-11-7-6-8-12-21)20-26-17-9-4-5-10-18-26;/h6-8,11-16,24-25,27H,2-5,9-10,17-20H2,1H3;1H