2-[4-[3-[5-(aminomethyl)-1-ethylsulfonyl-2H-pyridin-1-ium-1-yl]phenoxy]phenyl]ethanoic acid

Systemtic Name: 2-[4-[3-[5-(aminomethyl)-1-ethylsulfonyl-2H-pyridin-1-ium-1-yl]phenoxy]phenyl]ethanoic acid Openeye Name: 2-[4-[3-[5-(aminomethyl)-1-ethylsulfonyl-2H-pyridin-1-ium-1-yl]phenoxy]phenyl]acetic acid CAS Name: 2-[4-[3-[5-(aminomethyl)-1-ethylsulfonyl-2H-pyridin-1-ium-1-yl]phenoxy]phenyl]acetic acid IUPAC Name: 2-[4-[3-[5-(aminomethyl)-1-ethylsulfonyl-2H-pyridin-1-ium-1-yl]phenoxy]phenyl]acetic acid Traditional Name: 2-[4-[3-[5-(aminomethyl)-1-esyl-2H-pyridin-1-ium-1-yl]phenoxy]phenyl]acetic acid Formula: C22H25N2O5S+ MolecularWeight: 429.5093

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCS(=O)(=O)[N+]1(CC=CC(=C1)CN)C2=CC(=CC=C2)OC3=CC=C(C=C3)CC(=O)O

Isomeric SMILES

CCS(=O)(=O)[N+]1(CC=CC(=C1)CN)C2=CC(=CC=C2)OC3=CC=C(C=C3)CC(=O)O

InChI

InChI=1S/C22H24N2O5S/c1-2-30(27,28)24(12-4-5-18(15-23)16-24)19-6-3-7-21(14-19)29-20-10-8-17(9-11-20)13-22(25)26/h3-11,14,16H,2,12-13,15,23H2,1H3/p+1