(2S,3R)-1-(azepan-1-ium-1-yl)-3-(4-ethoxyphenyl)-2-phenoxy-hex-5-en-3-ol

Systemtic Name: (2S,3R)-1-(azepan-1-ium-1-yl)-3-(4-ethoxyphenyl)-2-phenoxy-hex-5-en-3-ol Openeye Name: (2S,3R)-1-(azepan-1-ium-1-yl)-3-(4-ethoxyphenyl)-2-phenoxy-hex-5-en-3-ol CAS Name: (2S,3R)-1-(1-azepan-1-iumyl)-3-(4-ethoxyphenyl)-2-phenoxy-5-hexen-3-ol IUPAC Name: (2S,3R)-1-(azepan-1-ium-1-yl)-3-(4-ethoxyphenyl)-2-phenoxyhex-5-en-3-ol Traditional Name: (2S,3R)-1-(azepan-1-ium-1-yl)-2-phenoxy-3-p-phenetyl-hex-5-en-3-ol Formula: C26H36NO3+ MolecularWeight: 410.56894

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=C(C=C1)C(CC=C)(C(C[NH+]2CCCCCC2)OC3=CC=CC=C3)O

Isomeric SMILES

CCOC1=CC=C(C=C1)[C@](CC=C)([C@H](C[NH+]2CCCCCC2)OC3=CC=CC=C3)O

InChI

InChI=1S/C26H35NO3/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/h3,7-9,12-17,25,28H,1,4-6,10-11,18-21H2,2H3/p+1/t25-,26+/m0/s1