(2S)-2-(3,4-dimethoxyphenyl)-3-[3-(2-pyrrolidin-1-ium-1-ylethoxy)phenyl]propanoate

Systemtic Name: (2S)-2-(3,4-dimethoxyphenyl)-3-[3-(2-pyrrolidin-1-ium-1-ylethoxy)phenyl]propanoate Openeye Name: (2S)-2-(3,4-dimethoxyphenyl)-3-[3-(2-pyrrolidin-1-ium-1-ylethoxy)phenyl]propanoate CAS Name: (2S)-2-(3,4-dimethoxyphenyl)-3-[3-[2-(1-pyrrolidin-1-iumyl)ethoxy]phenyl]propanoate IUPAC Name: (2S)-2-(3,4-dimethoxyphenyl)-3-[3-(2-pyrrolidin-1-ium-1-ylethoxy)phenyl]propanoate Traditional Name: (2S)-2-(3,4-dimethoxyphenyl)-3-[3-(2-pyrrolidin-1-ium-1-ylethoxy)phenyl]propionate Formula: C23H29NO5 MolecularWeight: 399.48006

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C(CC2=CC(=CC=C2)OCC[NH+]3CCCC3)C(=O)[O-])OC

Isomeric SMILES

COC1=C(C=C(C=C1)[C@H](CC2=CC(=CC=C2)OCC[NH+]3CCCC3)C(=O)[O-])OC

InChI

InChI=1S/C23H29NO5/c1-27-21-9-8-18(16-22(21)28-2)20(23(25)26)15-17-6-5-7-19(14-17)29-13-12-24-10-3-4-11-24/h5-9,14,16,20H,3-4,10-13,15H2,1-2H3,(H,25,26)/t20-/m0/s1