(1S,2S)-3-(azepan-1-ium-1-yl)-1-(4-ethoxyphenyl)-2-phenoxy-1-phenyl-propan-1-ol

Systemtic Name: (1S,2S)-3-(azepan-1-ium-1-yl)-1-(4-ethoxyphenyl)-2-phenoxy-1-phenyl-propan-1-ol Openeye Name: (1S,2S)-3-(azepan-1-ium-1-yl)-1-(4-ethoxyphenyl)-2-phenoxy-1-phenyl-propan-1-ol CAS Name: (1S,2S)-3-(1-azepan-1-iumyl)-1-(4-ethoxyphenyl)-2-phenoxy-1-phenyl-1-propanol IUPAC Name: (1S,2S)-3-(azepan-1-ium-1-yl)-1-(4-ethoxyphenyl)-2-phenoxy-1-phenylpropan-1-ol Traditional Name: (1S,2S)-3-(azepan-1-ium-1-yl)-2-phenoxy-1-phenyl-1-p-phenetyl-propan-1-ol Formula: C29H36NO3+ MolecularWeight: 446.60104

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=C(C=C1)C(C2=CC=CC=C2)(C(C[NH+]3CCCCCC3)OC4=CC=CC=C4)O

Isomeric SMILES

CCOC1=CC=C(C=C1)[C@@](C2=CC=CC=C2)([C@H](C[NH+]3CCCCCC3)OC4=CC=CC=C4)O

InChI

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