5-[2-[2-[2-(carboxymethyloxy)-3-octadecoxy-propyl]sulfanylethoxy]-1-ethyl-pyridin-1-ium-3-yl]pentanoic acid

Systemtic Name: 5-[2-[2-[2-(carboxymethyloxy)-3-octadecoxy-propyl]sulfanylethoxy]-1-ethyl-pyridin-1-ium-3-yl]pentanoic acid Openeye Name: 5-[2-[2-[2-(carboxymethyloxy)-3-octadecoxy-propyl]sulfanylethoxy]-1-ethyl-pyridin-1-ium-3-yl]pentanoic acid CAS Name: 5-[2-[2-[[2-(carboxymethyloxy)-3-octadecoxypropyl]thio]ethoxy]-1-ethyl-3-pyridin-1-iumyl]pentanoic acid IUPAC Name: 5-[2-[2-[2-(carboxymethyloxy)-3-octadecoxypropyl]sulfanylethoxy]-1-ethylpyridin-1-ium-3-yl]pentanoic acid Traditional Name: 5-[2-[2-[[2-(carboxymethyloxy)-3-stearyloxy-propyl]thio]ethoxy]-1-ethyl-pyridin-1-ium-3-yl]valeric acid Formula: C37H66NO7S+ MolecularWeight: 668.98744

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCOCC(CSCCOC1=C(C=CC=[N+]1CC)CCCCC(=O)O)OCC(=O)O

Isomeric SMILES

CCCCCCCCCCCCCCCCCCOCC(CSCCOC1=C(C=CC=[N+]1CC)CCCCC(=O)O)OCC(=O)O

InChI

InChI=1S/C37H65NO7S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27-43-30-34(45-31-36(41)42)32-46-29-28-44-37-33(23-19-20-25-35(39)40)24-22-26-38(37)4-2/h22,24,26,34H,3-21,23,25,27-32H2,1-2H3,(H-,39,40,41,42)/p+1