2-(3,4-dihydro-2H-chromen-6-yl)-5-[1-(2-isothiocyanatoethyl)pyridin-1-ium-4-yl]-1,3-oxazole bromide

Systemtic Name: 2-(3,4-dihydro-2H-chromen-6-yl)-5-[1-(2-isothiocyanatoethyl)pyridin-1-ium-4-yl]-1,3-oxazole bromide Openeye Name: 2-chroman-6-yl-5-[1-(2-isothiocyanatoethyl)pyridin-1-ium-4-yl]oxazole bromide CAS Name: 2-(3,4-dihydro-2H-1-benzopyran-6-yl)-5-[1-(2-isothiocyanatoethyl)-4-pyridin-1-iumyl]oxazole bromide IUPAC Name: 2-(3,4-dihydro-2H-chromen-6-yl)-5-[1-(2-isothiocyanatoethyl)pyridin-1-ium-4-yl]-1,3-oxazole bromide Traditional Name: 2-chroman-6-yl-5-[1-(2-isothiocyanatoethyl)pyridin-1-ium-4-yl]oxazole bromide Formula: C20H18BrN3O2S MolecularWeight: 444.34482

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Descriptors Computed from Structure

Canonical SMILES:

C1CC2=C(C=CC(=C2)C3=NC=C(O3)C4=CC=[N+](C=C4)CCN=C=S)OC1.[Br-]

Isomeric SMILES

C1CC2=C(C=CC(=C2)C3=NC=C(O3)C4=CC=[N+](C=C4)CCN=C=S)OC1.[Br-]

InChI

InChI=1S/C20H18N3O2S.BrH/c26-14-21-7-10-23-8-5-15(6-9-23)19-13-22-20(25-19)17-3-4-18-16(12-17)2-1-11-24-18;/h3-6,8-9,12-13H,1-2,7,10-11H2;1H/q+1;/p-1