(1S,2S)-3-(azepan-1-ium-1-yl)-1-(4-butoxyphenyl)-1,2-diphenyl-propan-1-ol

Systemtic Name: (1S,2S)-3-(azepan-1-ium-1-yl)-1-(4-butoxyphenyl)-1,2-diphenyl-propan-1-ol Openeye Name: (1S,2S)-3-(azepan-1-ium-1-yl)-1-(4-butoxyphenyl)-1,2-diphenyl-propan-1-ol CAS Name: (1S,2S)-3-(1-azepan-1-iumyl)-1-(4-butoxyphenyl)-1,2-diphenyl-1-propanol IUPAC Name: (1S,2S)-3-(azepan-1-ium-1-yl)-1-(4-butoxyphenyl)-1,2-diphenylpropan-1-ol Traditional Name: (1S,2S)-3-(azepan-1-ium-1-yl)-1-(4-butoxyphenyl)-1,2-diphenyl-propan-1-ol Formula: C31H40NO2+ MolecularWeight: 458.6548

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=CC=C(C=C1)C(C2=CC=CC=C2)(C(C[NH+]3CCCCCC3)C4=CC=CC=C4)O

Isomeric SMILES

CCCCOC1=CC=C(C=C1)[C@@](C2=CC=CC=C2)([C@H](C[NH+]3CCCCCC3)C4=CC=CC=C4)O

InChI

InChI=1S/C31H39NO2/c1-2-3-24-34-29-20-18-28(19-21-29)31(33,27-16-10-7-11-17-27)30(26-14-8-6-9-15-26)25-32-22-12-4-5-13-23-32/h6-11,14-21,30,33H,2-5,12-13,22-25H2,1H3/p+1/t30-,31+/m1/s1