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

Systemtic Name: (2S,3R)-1-(azepan-1-ium-1-yl)-3-(4-ethoxyphenyl)-2-phenoxy-nonan-3-ol Openeye Name: (2S,3R)-1-(azepan-1-ium-1-yl)-3-(4-ethoxyphenyl)-2-phenoxy-nonan-3-ol CAS Name: (2S,3R)-1-(1-azepan-1-iumyl)-3-(4-ethoxyphenyl)-2-phenoxy-3-nonanol IUPAC Name: (2S,3R)-1-(azepan-1-ium-1-yl)-3-(4-ethoxyphenyl)-2-phenoxynonan-3-ol Traditional Name: (2S,3R)-1-(azepan-1-ium-1-yl)-2-phenoxy-3-p-phenetyl-nonan-3-ol Formula: C29H44NO3+ MolecularWeight: 454.66456

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C29H43NO3/c1-3-5-6-12-21-29(31,25-17-19-26(20-18-25)32-4-2)28(33-27-15-10-9-11-16-27)24-30-22-13-7-8-14-23-30/h9-11,15-20,28,31H,3-8,12-14,21-24H2,1-2H3/p+1/t28-,29+/m0/s1