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

Systemtic Name: (1S,2S)-3-(azepan-1-ium-1-yl)-1-(4-bromophenyl)-1-(3-methylphenyl)-2-phenyl-propan-1-ol Openeye Name: (1S,2S)-3-(azepan-1-ium-1-yl)-1-(4-bromophenyl)-1-(m-tolyl)-2-phenyl-propan-1-ol CAS Name: (1S,2S)-3-(1-azepan-1-iumyl)-1-(4-bromophenyl)-1-(3-methylphenyl)-2-phenyl-1-propanol IUPAC Name: (1S,2S)-3-(azepan-1-ium-1-yl)-1-(4-bromophenyl)-1-(3-methylphenyl)-2-phenylpropan-1-ol Traditional Name: (1S,2S)-3-(azepan-1-ium-1-yl)-1-(4-bromophenyl)-1-(m-tolyl)-2-phenyl-propan-1-ol Formula: C28H33BrNO+ MolecularWeight: 479.47172

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)C(C2=CC=C(C=C2)Br)(C(C[NH+]3CCCCCC3)C4=CC=CC=C4)O

Isomeric SMILES

CC1=CC(=CC=C1)[C@@](C2=CC=C(C=C2)Br)([C@H](C[NH+]3CCCCCC3)C4=CC=CC=C4)O

InChI

InChI=1S/C28H32BrNO/c1-22-10-9-13-25(20-22)28(31,24-14-16-26(29)17-15-24)27(23-11-5-4-6-12-23)21-30-18-7-2-3-8-19-30/h4-6,9-17,20,27,31H,2-3,7-8,18-19,21H2,1H3/p+1/t27-,28+/m1/s1