3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxidanylidene-N-(phenylmethyl)-2-pyridin-1-ium-1-yl-propanethioamide

Systemtic Name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxidanylidene-N-(phenylmethyl)-2-pyridin-1-ium-1-yl-propanethioamide Openeye Name: N-benzyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-2-pyridin-1-ium-1-yl-propanethioamide CAS Name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-N-(phenylmethyl)-2-(1-pyridin-1-iumyl)propanethioamide IUPAC Name: N-benzyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide Traditional Name: N-benzyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-keto-2-pyridin-1-ium-1-yl-thiopropionamide Formula: C23H21N2O3S+ MolecularWeight: 405.48944

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(O1)C=CC(=C2)C(=O)C(C(=S)NCC3=CC=CC=C3)[N+]4=CC=CC=C4

Isomeric SMILES

C1COC2=C(O1)C=CC(=C2)C(=O)C(C(=S)NCC3=CC=CC=C3)[N+]4=CC=CC=C4

InChI

InChI=1S/C23H20N2O3S/c26-22(18-9-10-19-20(15-18)28-14-13-27-19)21(25-11-5-2-6-12-25)23(29)24-16-17-7-3-1-4-8-17/h1-12,15,21H,13-14,16H2/p+1