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

Systemtic Name: (2S,3R)-1-(azepan-1-ium-1-yl)-3-(4-ethoxyphenyl)-2-phenoxy-heptan-3-ol Openeye Name: (2S,3R)-1-(azepan-1-ium-1-yl)-3-(4-ethoxyphenyl)-2-phenoxy-heptan-3-ol CAS Name: (2S,3R)-1-(1-azepan-1-iumyl)-3-(4-ethoxyphenyl)-2-phenoxy-3-heptanol IUPAC Name: (2S,3R)-1-(azepan-1-ium-1-yl)-3-(4-ethoxyphenyl)-2-phenoxyheptan-3-ol Traditional Name: (2S,3R)-1-(azepan-1-ium-1-yl)-2-phenoxy-3-p-phenetyl-heptan-3-ol Formula: C27H40NO3+ MolecularWeight: 426.6114

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C27H39NO3/c1-3-5-19-27(29,23-15-17-24(18-16-23)30-4-2)26(31-25-13-9-8-10-14-25)22-28-20-11-6-7-12-21-28/h8-10,13-18,26,29H,3-7,11-12,19-22H2,1-2H3/p+1/t26-,27+/m0/s1