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

Systemtic Name: (2S,3R)-1-(azepan-1-ium-1-yl)-3-(4-ethoxyphenyl)-2-phenoxy-hexan-3-ol Openeye Name: (2S,3R)-1-(azepan-1-ium-1-yl)-3-(4-ethoxyphenyl)-2-phenoxy-hexan-3-ol CAS Name: (2S,3R)-1-(1-azepan-1-iumyl)-3-(4-ethoxyphenyl)-2-phenoxy-3-hexanol IUPAC Name: (2S,3R)-1-(azepan-1-ium-1-yl)-3-(4-ethoxyphenyl)-2-phenoxyhexan-3-ol Traditional Name: (2S,3R)-1-(azepan-1-ium-1-yl)-2-phenoxy-3-p-phenetyl-hexan-3-ol Formula: C26H38NO3+ MolecularWeight: 412.58482

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C26H37NO3/c1-3-18-26(28,22-14-16-23(17-15-22)29-4-2)25(30-24-12-8-7-9-13-24)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