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

Systemtic Name: 2-[1-[(3-isothiocyanatophenyl)methyl]pyridin-1-ium-4-yl]-5-(4-methoxyphenyl)-1,3-oxazole bromide Openeye Name: 2-[1-[(3-isothiocyanatophenyl)methyl]pyridin-1-ium-4-yl]-5-(4-methoxyphenyl)oxazole bromide CAS Name: 2-[1-[(3-isothiocyanatophenyl)methyl]-4-pyridin-1-iumyl]-5-(4-methoxyphenyl)oxazole bromide IUPAC Name: 2-[1-[(3-isothiocyanatophenyl)methyl]pyridin-1-ium-4-yl]-5-(4-methoxyphenyl)-1,3-oxazole bromide Traditional Name: 2-[1-(3-isothiocyanatobenzyl)pyridin-1-ium-4-yl]-5-(4-methoxyphenyl)oxazole bromide Formula: C23H18BrN3O2S MolecularWeight: 480.37692

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)C2=CN=C(O2)C3=CC=[N+](C=C3)CC4=CC(=CC=C4)N=C=S.[Br-]

Isomeric SMILES

COC1=CC=C(C=C1)C2=CN=C(O2)C3=CC=[N+](C=C3)CC4=CC(=CC=C4)N=C=S.[Br-]

InChI

InChI=1S/C23H18N3O2S.BrH/c1-27-21-7-5-18(6-8-21)22-14-24-23(28-22)19-9-11-26(12-10-19)15-17-3-2-4-20(13-17)25-16-29;/h2-14H,15H2,1H3;1H/q+1;/p-1