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

Systemtic Name: (2S,3S)-1-(azepan-1-ium-1-yl)-3-(4-butoxyphenyl)-2-phenyl-octan-3-ol Openeye Name: (2S,3S)-1-(azepan-1-ium-1-yl)-3-(4-butoxyphenyl)-2-phenyl-octan-3-ol CAS Name: (2S,3S)-1-(1-azepan-1-iumyl)-3-(4-butoxyphenyl)-2-phenyl-3-octanol IUPAC Name: (2S,3S)-1-(azepan-1-ium-1-yl)-3-(4-butoxyphenyl)-2-phenyloctan-3-ol Traditional Name: (2S,3S)-1-(azepan-1-ium-1-yl)-3-(4-butoxyphenyl)-2-phenyl-octan-3-ol Formula: C30H46NO2+ MolecularWeight: 452.69174

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C30H45NO2/c1-3-5-12-21-30(32,27-17-19-28(20-18-27)33-24-6-4-2)29(26-15-10-9-11-16-26)25-31-22-13-7-8-14-23-31/h9-11,15-20,29,32H,3-8,12-14,21-25H2,1-2H3/p+1/t29-,30-/m1/s1