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

Systemtic Name: (2S,3R)-1-(azepan-1-ium-1-yl)-3-(4-methylphenyl)-2-phenoxy-heptan-3-ol Openeye Name: (2S,3R)-1-(azepan-1-ium-1-yl)-2-phenoxy-3-(p-tolyl)heptan-3-ol CAS Name: (2S,3R)-1-(1-azepan-1-iumyl)-3-(4-methylphenyl)-2-phenoxy-3-heptanol IUPAC Name: (2S,3R)-1-(azepan-1-ium-1-yl)-3-(4-methylphenyl)-2-phenoxyheptan-3-ol Traditional Name: (2S,3R)-1-(azepan-1-ium-1-yl)-2-phenoxy-3-(p-tolyl)heptan-3-ol Formula: C26H38NO2+ MolecularWeight: 396.58542

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C26H37NO2/c1-3-4-18-26(28,23-16-14-22(2)15-17-23)25(29-24-12-8-7-9-13-24)21-27-19-10-5-6-11-20-27/h7-9,12-17,25,28H,3-6,10-11,18-21H2,1-2H3/p+1/t25-,26+/m0/s1