(2S,3R)-1-(azepan-1-ium-1-yl)-2-[2,4-bis(chloranyl)phenoxy]-3-(4-ethoxyphenyl)hexan-3-ol

Systemtic Name: (2S,3R)-1-(azepan-1-ium-1-yl)-2-[2,4-bis(chloranyl)phenoxy]-3-(4-ethoxyphenyl)hexan-3-ol Openeye Name: (2S,3R)-1-(azepan-1-ium-1-yl)-2-(2,4-dichlorophenoxy)-3-(4-ethoxyphenyl)hexan-3-ol CAS Name: (2S,3R)-1-(1-azepan-1-iumyl)-2-(2,4-dichlorophenoxy)-3-(4-ethoxyphenyl)-3-hexanol IUPAC Name: (2S,3R)-1-(azepan-1-ium-1-yl)-2-(2,4-dichlorophenoxy)-3-(4-ethoxyphenyl)hexan-3-ol Traditional Name: (2S,3R)-1-(azepan-1-ium-1-yl)-2-(2,4-dichlorophenoxy)-3-p-phenetyl-hexan-3-ol Formula: C26H36Cl2NO3+ MolecularWeight: 481.47494

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(C1=CC=C(C=C1)OCC)(C(C[NH+]2CCCCCC2)OC3=C(C=C(C=C3)Cl)Cl)O

Isomeric SMILES

CCC[C@@](C1=CC=C(C=C1)OCC)([C@H](C[NH+]2CCCCCC2)OC3=C(C=C(C=C3)Cl)Cl)O

InChI

InChI=1S/C26H35Cl2NO3/c1-3-15-26(30,20-9-12-22(13-10-20)31-4-2)25(19-29-16-7-5-6-8-17-29)32-24-14-11-21(27)18-23(24)28/h9-14,18,25,30H,3-8,15-17,19H2,1-2H3/p+1/t25-,26+/m0/s1