(2S,3R)-1-(azepan-1-ium-1-yl)-2-[2,4-bis(chloranyl)phenoxy]-3-(4-ethoxyphenyl)-6-methyl-heptan-3-ol

Systemtic Name: (2S,3R)-1-(azepan-1-ium-1-yl)-2-[2,4-bis(chloranyl)phenoxy]-3-(4-ethoxyphenyl)-6-methyl-heptan-3-ol Openeye Name: (2S,3R)-1-(azepan-1-ium-1-yl)-2-(2,4-dichlorophenoxy)-3-(4-ethoxyphenyl)-6-methyl-heptan-3-ol CAS Name: (2S,3R)-1-(1-azepan-1-iumyl)-2-(2,4-dichlorophenoxy)-3-(4-ethoxyphenyl)-6-methyl-3-heptanol IUPAC Name: (2S,3R)-1-(azepan-1-ium-1-yl)-2-(2,4-dichlorophenoxy)-3-(4-ethoxyphenyl)-6-methylheptan-3-ol Traditional Name: (2S,3R)-1-(azepan-1-ium-1-yl)-2-(2,4-dichlorophenoxy)-6-methyl-3-p-phenetyl-heptan-3-ol Formula: C28H40Cl2NO3+ MolecularWeight: 509.5281

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C28H39Cl2NO3/c1-4-33-24-12-9-22(10-13-24)28(32,16-15-21(2)3)27(20-31-17-7-5-6-8-18-31)34-26-14-11-23(29)19-25(26)30/h9-14,19,21,27,32H,4-8,15-18,20H2,1-3H3/p+1/t27-,28+/m0/s1