(1R,2S)-3-(azepan-1-ium-1-yl)-1-(4-bromophenyl)-1-(4-methoxyphenyl)-2-phenyl-propan-1-ol

Systemtic Name: (1R,2S)-3-(azepan-1-ium-1-yl)-1-(4-bromophenyl)-1-(4-methoxyphenyl)-2-phenyl-propan-1-ol Openeye Name: (1R,2S)-3-(azepan-1-ium-1-yl)-1-(4-bromophenyl)-1-(4-methoxyphenyl)-2-phenyl-propan-1-ol CAS Name: (1R,2S)-3-(1-azepan-1-iumyl)-1-(4-bromophenyl)-1-(4-methoxyphenyl)-2-phenyl-1-propanol IUPAC Name: (1R,2S)-3-(azepan-1-ium-1-yl)-1-(4-bromophenyl)-1-(4-methoxyphenyl)-2-phenylpropan-1-ol Traditional Name: (1R,2S)-3-(azepan-1-ium-1-yl)-1-(4-bromophenyl)-1-(4-methoxyphenyl)-2-phenyl-propan-1-ol Formula: C28H33BrNO2+ MolecularWeight: 495.47112

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)C(C2=CC=C(C=C2)Br)(C(C[NH+]3CCCCCC3)C4=CC=CC=C4)O

Isomeric SMILES

COC1=CC=C(C=C1)[C@@](C2=CC=C(C=C2)Br)([C@H](C[NH+]3CCCCCC3)C4=CC=CC=C4)O

InChI

InChI=1S/C28H32BrNO2/c1-32-26-17-13-24(14-18-26)28(31,23-11-15-25(29)16-12-23)27(22-9-5-4-6-10-22)21-30-19-7-2-3-8-20-30/h4-6,9-18,27,31H,2-3,7-8,19-21H2,1H3/p+1/t27-,28+/m1/s1