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

Systemtic Name: (1R,2S)-3-(azepan-1-ium-1-yl)-1-(2-methoxyphenyl)-2-phenyl-1-(4-propoxyphenyl)propan-1-ol Openeye Name: (1R,2S)-3-(azepan-1-ium-1-yl)-1-(2-methoxyphenyl)-2-phenyl-1-(4-propoxyphenyl)propan-1-ol CAS Name: (1R,2S)-3-(1-azepan-1-iumyl)-1-(2-methoxyphenyl)-2-phenyl-1-(4-propoxyphenyl)-1-propanol IUPAC Name: (1R,2S)-3-(azepan-1-ium-1-yl)-1-(2-methoxyphenyl)-2-phenyl-1-(4-propoxyphenyl)propan-1-ol Traditional Name: (1R,2S)-3-(azepan-1-ium-1-yl)-1-(2-methoxyphenyl)-2-phenyl-1-(4-propoxyphenyl)propan-1-ol Formula: C31H40NO3+ MolecularWeight: 474.6542

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Descriptors Computed from Structure

Canonical SMILES:

CCCOC1=CC=C(C=C1)C(C2=CC=CC=C2OC)(C(C[NH+]3CCCCCC3)C4=CC=CC=C4)O

Isomeric SMILES

CCCOC1=CC=C(C=C1)[C@@](C2=CC=CC=C2OC)([C@H](C[NH+]3CCCCCC3)C4=CC=CC=C4)O

InChI

InChI=1S/C31H39NO3/c1-3-23-35-27-19-17-26(18-20-27)31(33,28-15-9-10-16-30(28)34-2)29(25-13-7-6-8-14-25)24-32-21-11-4-5-12-22-32/h6-10,13-20,29,33H,3-5,11-12,21-24H2,1-2H3/p+1/t29-,31-/m1/s1