3-[4-[5-(4-butoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]propane-1-sulfonic acid

Systemtic Name: 3-[4-[5-(4-butoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]propane-1-sulfonic acid Openeye Name: 3-[4-[5-(4-butoxyphenyl)oxazol-2-yl]pyridin-1-ium-1-yl]propane-1-sulfonic acid CAS Name: 3-[4-[5-(4-butoxyphenyl)-2-oxazolyl]-1-pyridin-1-iumyl]-1-propanesulfonic acid IUPAC Name: 3-[4-[5-(4-butoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]propane-1-sulfonic acid Traditional Name: 3-[4-[5-(4-butoxyphenyl)oxazol-2-yl]pyridin-1-ium-1-yl]propane-1-sulfonic acid Formula: C21H25N2O5S+ MolecularWeight: 417.4986

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=CC=C(C=C1)C2=CN=C(O2)C3=CC=[N+](C=C3)CCCS(=O)(=O)O

Isomeric SMILES

CCCCOC1=CC=C(C=C1)C2=CN=C(O2)C3=CC=[N+](C=C3)CCCS(=O)(=O)O

InChI

InChI=1S/C21H24N2O5S/c1-2-3-14-27-19-7-5-17(6-8-19)20-16-22-21(28-20)18-9-12-23(13-10-18)11-4-15-29(24,25)26/h5-10,12-13,16H,2-4,11,14-15H2,1H3/p+1