(2S,3S)-4-(azepan-1-ium-1-yl)-1,3-diphenyl-2-(4-propoxyphenyl)butan-2-ol

Systemtic Name: (2S,3S)-4-(azepan-1-ium-1-yl)-1,3-diphenyl-2-(4-propoxyphenyl)butan-2-ol Openeye Name: (2S,3S)-4-(azepan-1-ium-1-yl)-1,3-diphenyl-2-(4-propoxyphenyl)butan-2-ol CAS Name: (2S,3S)-4-(1-azepan-1-iumyl)-1,3-diphenyl-2-(4-propoxyphenyl)-2-butanol IUPAC Name: (2S,3S)-4-(azepan-1-ium-1-yl)-1,3-diphenyl-2-(4-propoxyphenyl)butan-2-ol Traditional Name: (2S,3S)-4-(azepan-1-ium-1-yl)-1,3-diphenyl-2-(4-propoxyphenyl)butan-2-ol Formula: C31H40NO2+ MolecularWeight: 458.6548

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Descriptors Computed from Structure

Canonical SMILES:

CCCOC1=CC=C(C=C1)C(CC2=CC=CC=C2)(C(C[NH+]3CCCCCC3)C4=CC=CC=C4)O

Isomeric SMILES

CCCOC1=CC=C(C=C1)[C@](CC2=CC=CC=C2)([C@H](C[NH+]3CCCCCC3)C4=CC=CC=C4)O

InChI

InChI=1S/C31H39NO2/c1-2-23-34-29-19-17-28(18-20-29)31(33,24-26-13-7-5-8-14-26)30(27-15-9-6-10-16-27)25-32-21-11-3-4-12-22-32/h5-10,13-20,30,33H,2-4,11-12,21-25H2,1H3/p+1/t30-,31-/m1/s1