(2S,3R)-1-(azepan-1-ium-1-yl)-3-(4-methylphenyl)-2-phenoxy-octan-3-ol

Systemtic Name: (2S,3R)-1-(azepan-1-ium-1-yl)-3-(4-methylphenyl)-2-phenoxy-octan-3-ol Openeye Name: (2S,3R)-1-(azepan-1-ium-1-yl)-2-phenoxy-3-(p-tolyl)octan-3-ol CAS Name: (2S,3R)-1-(1-azepan-1-iumyl)-3-(4-methylphenyl)-2-phenoxy-3-octanol IUPAC Name: (2S,3R)-1-(azepan-1-ium-1-yl)-3-(4-methylphenyl)-2-phenoxyoctan-3-ol Traditional Name: (2S,3R)-1-(azepan-1-ium-1-yl)-2-phenoxy-3-(p-tolyl)octan-3-ol Formula: C27H40NO2+ MolecularWeight: 410.612

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC(C1=CC=C(C=C1)C)(C(C[NH+]2CCCCCC2)OC3=CC=CC=C3)O

Isomeric SMILES

CCCCC[C@@](C1=CC=C(C=C1)C)([C@H](C[NH+]2CCCCCC2)OC3=CC=CC=C3)O

InChI

InChI=1S/C27H39NO2/c1-3-4-10-19-27(29,24-17-15-23(2)16-18-24)26(30-25-13-8-7-9-14-25)22-28-20-11-5-6-12-21-28/h7-9,13-18,26,29H,3-6,10-12,19-22H2,1-2H3/p+1/t26-,27+/m0/s1