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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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