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

Systemtic Name: (1R,2S)-3-(azepan-1-ium-1-yl)-1-(3-methylphenyl)-1-(4-methylphenyl)-2-phenoxy-propan-1-ol Openeye Name: (1R,2S)-3-(azepan-1-ium-1-yl)-1-(m-tolyl)-2-phenoxy-1-(p-tolyl)propan-1-ol CAS Name: (1R,2S)-3-(1-azepan-1-iumyl)-1-(3-methylphenyl)-1-(4-methylphenyl)-2-phenoxy-1-propanol IUPAC Name: (1R,2S)-3-(azepan-1-ium-1-yl)-1-(3-methylphenyl)-1-(4-methylphenyl)-2-phenoxypropan-1-ol Traditional Name: (1R,2S)-3-(azepan-1-ium-1-yl)-1-(m-tolyl)-2-phenoxy-1-(p-tolyl)propan-1-ol Formula: C29H36NO2+ MolecularWeight: 430.60164

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(C2=CC=CC(=C2)C)(C(C[NH+]3CCCCCC3)OC4=CC=CC=C4)O

Isomeric SMILES

CC1=CC=C(C=C1)[C@@](C2=CC=CC(=C2)C)([C@H](C[NH+]3CCCCCC3)OC4=CC=CC=C4)O

InChI

InChI=1S/C29H35NO2/c1-23-15-17-25(18-16-23)29(31,26-12-10-11-24(2)21-26)28(32-27-13-6-5-7-14-27)22-30-19-8-3-4-9-20-30/h5-7,10-18,21,28,31H,3-4,8-9,19-20,22H2,1-2H3/p+1/t28-,29+/m0/s1