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

Systemtic Name: (2S,3S)-1-(azepan-1-ium-1-yl)-3-(4-bromophenyl)-2-phenyl-octan-3-ol Openeye Name: (2S,3S)-1-(azepan-1-ium-1-yl)-3-(4-bromophenyl)-2-phenyl-octan-3-ol CAS Name: (2S,3S)-1-(1-azepan-1-iumyl)-3-(4-bromophenyl)-2-phenyl-3-octanol IUPAC Name: (2S,3S)-1-(azepan-1-ium-1-yl)-3-(4-bromophenyl)-2-phenyloctan-3-ol Traditional Name: (2S,3S)-1-(azepan-1-ium-1-yl)-3-(4-bromophenyl)-2-phenyl-octan-3-ol Formula: C26H37BrNO+ MolecularWeight: 459.48208

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCC(C1=CC=C(C=C1)Br)(C(C[NH+]2CCCCCC2)C3=CC=CC=C3)O

Isomeric SMILES

CCCCC[C@@](C1=CC=C(C=C1)Br)([C@H](C[NH+]2CCCCCC2)C3=CC=CC=C3)O

InChI

InChI=1S/C26H36BrNO/c1-2-3-9-18-26(29,23-14-16-24(27)17-15-23)25(22-12-7-6-8-13-22)21-28-19-10-4-5-11-20-28/h6-8,12-17,25,29H,2-5,9-11,18-21H2,1H3/p+1/t25-,26-/m1/s1