(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-3-oxidanylidene-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanimidothioate

Systemtic Name: (2R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-3-oxidanylidene-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanimidothioate Openeye Name: (2R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-2-[4-(1-ethylpropyl)pyridin-1-ium-1-yl]-3-oxo-propanimidothioate CAS Name: (2R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-3-oxo-2-(4-pentan-3-yl-1-pyridin-1-iumyl)propanimidothioate IUPAC Name: (2R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-3-oxo-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanimidothioate Traditional Name: (2R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-2-[4-(1-ethylpropyl)pyridin-1-ium-1-yl]-3-keto-thiopropionimidate Formula: C23H28N2O3S MolecularWeight: 412.54502

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CC)C1=CC=[N+](C=C1)C(C(=O)C2=CC3=C(C=C2)OCCO3)C(=NCC)[S-]

Isomeric SMILES

CCC(CC)C1=CC=[N+](C=C1)[C@H](C(=O)C2=CC3=C(C=C2)OCCO3)C(=NCC)[S-]

InChI

InChI=1S/C23H28N2O3S/c1-4-16(5-2)17-9-11-25(12-10-17)21(23(29)24-6-3)22(26)18-7-8-19-20(15-18)28-14-13-27-19/h7-12,15-16,21H,4-6,13-14H2,1-3H3/t21-/m1/s1