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

Systemtic Name: (2S,3R)-1-(azepan-1-ium-1-yl)-3-(4-methylphenyl)-2-phenoxy-hex-5-en-3-ol Openeye Name: (2S,3R)-1-(azepan-1-ium-1-yl)-2-phenoxy-3-(p-tolyl)hex-5-en-3-ol CAS Name: (2S,3R)-1-(1-azepan-1-iumyl)-3-(4-methylphenyl)-2-phenoxy-5-hexen-3-ol IUPAC Name: (2S,3R)-1-(azepan-1-ium-1-yl)-3-(4-methylphenyl)-2-phenoxyhex-5-en-3-ol Traditional Name: (2S,3R)-1-(azepan-1-ium-1-yl)-2-phenoxy-3-(p-tolyl)hex-5-en-3-ol Formula: C25H34NO2+ MolecularWeight: 380.54296

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(CC=C)(C(C[NH+]2CCCCCC2)OC3=CC=CC=C3)O

Isomeric SMILES

CC1=CC=C(C=C1)[C@](CC=C)([C@H](C[NH+]2CCCCCC2)OC3=CC=CC=C3)O

InChI

InChI=1S/C25H33NO2/c1-3-17-25(27,22-15-13-21(2)14-16-22)24(28-23-11-7-6-8-12-23)20-26-18-9-4-5-10-19-26/h3,6-8,11-16,24,27H,1,4-5,9-10,17-20H2,2H3/p+1/t24-,25+/m0/s1