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

Systemtic Name: (2S,3R)-1-(azepan-1-ium-1-yl)-3-(4-methylphenyl)-2-phenoxy-nonan-3-ol Openeye Name: (2S,3R)-1-(azepan-1-ium-1-yl)-2-phenoxy-3-(p-tolyl)nonan-3-ol CAS Name: (2S,3R)-1-(1-azepan-1-iumyl)-3-(4-methylphenyl)-2-phenoxy-3-nonanol IUPAC Name: (2S,3R)-1-(azepan-1-ium-1-yl)-3-(4-methylphenyl)-2-phenoxynonan-3-ol Traditional Name: (2S,3R)-1-(azepan-1-ium-1-yl)-2-phenoxy-3-(p-tolyl)nonan-3-ol Formula: C28H42NO2+ MolecularWeight: 424.63858

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C28H41NO2/c1-3-4-5-11-20-28(30,25-18-16-24(2)17-19-25)27(31-26-14-9-8-10-15-26)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+/m0/s1