(2S,3S)-1-(azepan-1-ium-1-yl)-3-(4-bromophenyl)-5-methyl-2-phenyl-hexan-3-ol

Systemtic Name: (2S,3S)-1-(azepan-1-ium-1-yl)-3-(4-bromophenyl)-5-methyl-2-phenyl-hexan-3-ol Openeye Name: (2S,3S)-1-(azepan-1-ium-1-yl)-3-(4-bromophenyl)-5-methyl-2-phenyl-hexan-3-ol CAS Name: (2S,3S)-1-(1-azepan-1-iumyl)-3-(4-bromophenyl)-5-methyl-2-phenyl-3-hexanol IUPAC Name: (2S,3S)-1-(azepan-1-ium-1-yl)-3-(4-bromophenyl)-5-methyl-2-phenylhexan-3-ol Traditional Name: (2S,3S)-1-(azepan-1-ium-1-yl)-3-(4-bromophenyl)-5-methyl-2-phenyl-hexan-3-ol Formula: C25H35BrNO+ MolecularWeight: 445.4555

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H34BrNO/c1-20(2)18-25(28,22-12-14-23(26)15-13-22)24(21-10-6-5-7-11-21)19-27-16-8-3-4-9-17-27/h5-7,10-15,20,24,28H,3-4,8-9,16-19H2,1-2H3/p+1/t24-,25-/m1/s1