5-(3,4-dihydro-2H-chromen-6-yl)-2-(1-methylpyridin-1-ium-4-yl)-1,3-oxazole; methanesulfinate

Systemtic Name: 5-(3,4-dihydro-2H-chromen-6-yl)-2-(1-methylpyridin-1-ium-4-yl)-1,3-oxazole; methanesulfinate Openeye Name: 5-chroman-6-yl-2-(1-methylpyridin-1-ium-4-yl)oxazole; methanesulfinate CAS Name: 5-(3,4-dihydro-2H-1-benzopyran-6-yl)-2-(1-methyl-4-pyridin-1-iumyl)oxazole; methanesulfinate IUPAC Name: 5-(3,4-dihydro-2H-chromen-6-yl)-2-(1-methylpyridin-1-ium-4-yl)-1,3-oxazole; methanesulfinate Traditional Name: 5-chroman-6-yl-2-(1-methylpyridin-1-ium-4-yl)oxazole; methanesulfinate Formula: C19H20N2O4S MolecularWeight: 372.4381

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=CC=C(C=C1)C2=NC=C(O2)C3=CC4=C(C=C3)OCCC4.CS(=O)[O-]

Isomeric SMILES

C[N+]1=CC=C(C=C1)C2=NC=C(O2)C3=CC4=C(C=C3)OCCC4.CS(=O)[O-]

InChI

InChI=1S/C18H17N2O2.CH4O2S/c1-20-8-6-13(7-9-20)18-19-12-17(22-18)15-4-5-16-14(11-15)3-2-10-21-16;1-4(2)3/h4-9,11-12H,2-3,10H2,1H3;1H3,(H,2,3)/q+1;/p-1