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

Systemtic Name: (2S,3S)-4-(azepan-1-ium-1-yl)-2-(4-ethoxyphenyl)-1,3-diphenyl-butan-2-ol Openeye Name: (2S,3S)-4-(azepan-1-ium-1-yl)-2-(4-ethoxyphenyl)-1,3-diphenyl-butan-2-ol CAS Name: (2S,3S)-4-(1-azepan-1-iumyl)-2-(4-ethoxyphenyl)-1,3-diphenyl-2-butanol IUPAC Name: (2S,3S)-4-(azepan-1-ium-1-yl)-2-(4-ethoxyphenyl)-1,3-diphenylbutan-2-ol Traditional Name: (2S,3S)-4-(azepan-1-ium-1-yl)-1,3-diphenyl-2-p-phenetyl-butan-2-ol Formula: C30H38NO2+ MolecularWeight: 444.62822

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=C(C=C1)C(CC2=CC=CC=C2)(C(C[NH+]3CCCCCC3)C4=CC=CC=C4)O

Isomeric SMILES

CCOC1=CC=C(C=C1)[C@](CC2=CC=CC=C2)([C@H](C[NH+]3CCCCCC3)C4=CC=CC=C4)O

InChI

InChI=1S/C30H37NO2/c1-2-33-28-19-17-27(18-20-28)30(32,23-25-13-7-5-8-14-25)29(26-15-9-6-10-16-26)24-31-21-11-3-4-12-22-31/h5-10,13-20,29,32H,2-4,11-12,21-24H2,1H3/p+1/t29-,30-/m1/s1