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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=C(C=C1)C(C(C)C)(C(C[NH+]2CCCCCC2)OC3=C(C=C(C=C3)Cl)Cl)O

Isomeric SMILES

CCOC1=CC=C(C=C1)[C@@]([C@H](C[NH+]2CCCCCC2)OC3=C(C=C(C=C3)Cl)Cl)(C(C)C)O

InChI

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