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

Systemtic Name: (2S,3S)-1-(azepan-1-ium-1-yl)-3-(4-ethylphenyl)-2-phenyl-octan-3-ol Openeye Name: (2S,3S)-1-(azepan-1-ium-1-yl)-3-(4-ethylphenyl)-2-phenyl-octan-3-ol CAS Name: (2S,3S)-1-(1-azepan-1-iumyl)-3-(4-ethylphenyl)-2-phenyl-3-octanol IUPAC Name: (2S,3S)-1-(azepan-1-ium-1-yl)-3-(4-ethylphenyl)-2-phenyloctan-3-ol Traditional Name: (2S,3S)-1-(azepan-1-ium-1-yl)-3-(4-ethylphenyl)-2-phenyl-octan-3-ol Formula: C28H42NO+ MolecularWeight: 408.63918

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C28H41NO/c1-3-5-11-20-28(30,26-18-16-24(4-2)17-19-26)27(25-14-9-8-10-15-25)23-29-21-12-6-7-13-22-29/h8-10,14-19,27,30H,3-7,11-13,20-23H2,1-2H3/p+1/t27-,28-/m1/s1