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

Systemtic Name: (1R,2S)-3-(azepan-1-ium-1-yl)-1-(3-methylphenyl)-2-phenyl-1-(4-propoxyphenyl)propan-1-ol Openeye Name: (1R,2S)-3-(azepan-1-ium-1-yl)-1-(m-tolyl)-2-phenyl-1-(4-propoxyphenyl)propan-1-ol CAS Name: (1R,2S)-3-(1-azepan-1-iumyl)-1-(3-methylphenyl)-2-phenyl-1-(4-propoxyphenyl)-1-propanol IUPAC Name: (1R,2S)-3-(azepan-1-ium-1-yl)-1-(3-methylphenyl)-2-phenyl-1-(4-propoxyphenyl)propan-1-ol Traditional Name: (1R,2S)-3-(azepan-1-ium-1-yl)-1-(m-tolyl)-2-phenyl-1-(4-propoxyphenyl)propan-1-ol Formula: C31H40NO2+ MolecularWeight: 458.6548

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCOC1=CC=C(C=C1)C(C2=CC=CC(=C2)C)(C(C[NH+]3CCCCCC3)C4=CC=CC=C4)O

Isomeric SMILES

CCCOC1=CC=C(C=C1)[C@@](C2=CC=CC(=C2)C)([C@H](C[NH+]3CCCCCC3)C4=CC=CC=C4)O

InChI

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