(1R,2S)-3-(azepan-1-ium-1-yl)-1-cyclohexyl-1-(4-methylphenyl)-2-phenoxy-propan-1-ol

Systemtic Name: (1R,2S)-3-(azepan-1-ium-1-yl)-1-cyclohexyl-1-(4-methylphenyl)-2-phenoxy-propan-1-ol Openeye Name: (1R,2S)-3-(azepan-1-ium-1-yl)-1-cyclohexyl-2-phenoxy-1-(p-tolyl)propan-1-ol CAS Name: (1R,2S)-3-(1-azepan-1-iumyl)-1-cyclohexyl-1-(4-methylphenyl)-2-phenoxy-1-propanol IUPAC Name: (1R,2S)-3-(azepan-1-ium-1-yl)-1-cyclohexyl-1-(4-methylphenyl)-2-phenoxypropan-1-ol Traditional Name: (1R,2S)-3-(azepan-1-ium-1-yl)-1-cyclohexyl-2-phenoxy-1-(p-tolyl)propan-1-ol Formula: C28H40NO2+ MolecularWeight: 422.6227

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(C2CCCCC2)(C(C[NH+]3CCCCCC3)OC4=CC=CC=C4)O

Isomeric SMILES

CC1=CC=C(C=C1)[C@](C2CCCCC2)([C@H](C[NH+]3CCCCCC3)OC4=CC=CC=C4)O

InChI

InChI=1S/C28H39NO2/c1-23-16-18-25(19-17-23)28(30,24-12-6-4-7-13-24)27(31-26-14-8-5-9-15-26)22-29-20-10-2-3-11-21-29/h5,8-9,14-19,24,27,30H,2-4,6-7,10-13,20-22H2,1H3/p+1/t27-,28+/m0/s1