2-[1-(2-isothiocyanatoethyl)pyridin-1-ium-4-yl]-5-(4-methoxyphenyl)-1,3-oxazole bromide

Systemtic Name: 2-[1-(2-isothiocyanatoethyl)pyridin-1-ium-4-yl]-5-(4-methoxyphenyl)-1,3-oxazole bromide Openeye Name: 2-[1-(2-isothiocyanatoethyl)pyridin-1-ium-4-yl]-5-(4-methoxyphenyl)oxazole bromide CAS Name: 2-[1-(2-isothiocyanatoethyl)-4-pyridin-1-iumyl]-5-(4-methoxyphenyl)oxazole bromide IUPAC Name: 2-[1-(2-isothiocyanatoethyl)pyridin-1-ium-4-yl]-5-(4-methoxyphenyl)-1,3-oxazole bromide Traditional Name: 2-[1-(2-isothiocyanatoethyl)pyridin-1-ium-4-yl]-5-(4-methoxyphenyl)oxazole bromide Formula: C18H16BrN3O2S MolecularWeight: 418.30754

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)C2=CN=C(O2)C3=CC=[N+](C=C3)CCN=C=S.[Br-]

Isomeric SMILES

COC1=CC=C(C=C1)C2=CN=C(O2)C3=CC=[N+](C=C3)CCN=C=S.[Br-]

InChI

InChI=1S/C18H16N3O2S.BrH/c1-22-16-4-2-14(3-5-16)17-12-20-18(23-17)15-6-9-21(10-7-15)11-8-19-13-24;/h2-7,9-10,12H,8,11H2,1H3;1H/q+1;/p-1