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

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

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC=C1C(C2=CC=C(C=C2)Br)(C(C[NH+]3CCCCCC3)C4=CC=CC=C4)O

Isomeric SMILES

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

InChI

InChI=1S/C28H32BrNO2/c1-32-27-14-8-7-13-25(27)28(31,23-15-17-24(29)18-16-23)26(22-11-5-4-6-12-22)21-30-19-9-2-3-10-20-30/h4-8,11-18,26,31H,2-3,9-10,19-21H2,1H3/p+1/t26-,28+/m1/s1