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

Systemtic Name: (1S,2S)-3-(azepan-1-ium-1-yl)-1-(2-methoxyphenyl)-1-(4-methylphenyl)-2-phenoxy-propan-1-ol Openeye Name: (1S,2S)-3-(azepan-1-ium-1-yl)-1-(2-methoxyphenyl)-2-phenoxy-1-(p-tolyl)propan-1-ol CAS Name: (1S,2S)-3-(1-azepan-1-iumyl)-1-(2-methoxyphenyl)-1-(4-methylphenyl)-2-phenoxy-1-propanol IUPAC Name: (1S,2S)-3-(azepan-1-ium-1-yl)-1-(2-methoxyphenyl)-1-(4-methylphenyl)-2-phenoxypropan-1-ol Traditional Name: (1S,2S)-3-(azepan-1-ium-1-yl)-1-(2-methoxyphenyl)-2-phenoxy-1-(p-tolyl)propan-1-ol Formula: C29H36NO3+ MolecularWeight: 446.60104

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(C2=CC=CC=C2OC)(C(C[NH+]3CCCCCC3)OC4=CC=CC=C4)O

Isomeric SMILES

CC1=CC=C(C=C1)[C@](C2=CC=CC=C2OC)([C@H](C[NH+]3CCCCCC3)OC4=CC=CC=C4)O

InChI

InChI=1S/C29H35NO3/c1-23-16-18-24(19-17-23)29(31,26-14-8-9-15-27(26)32-2)28(33-25-12-6-5-7-13-25)22-30-20-10-3-4-11-21-30/h5-9,12-19,28,31H,3-4,10-11,20-22H2,1-2H3/p+1/t28-,29-/m0/s1