(2R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethylphenyl)-3-oxidanylidene-2-pyridin-1-ium-1-yl-propanimidothioate

Systemtic Name: (2R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethylphenyl)-3-oxidanylidene-2-pyridin-1-ium-1-yl-propanimidothioate Openeye Name: (2R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethylphenyl)-3-oxo-2-pyridin-1-ium-1-yl-propanimidothioate CAS Name: (2R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethylphenyl)-3-oxo-2-(1-pyridin-1-iumyl)propanimidothioate IUPAC Name: (2R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethylphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate Traditional Name: (2R)-3-(3,4-dimethylphenyl)-3-keto-N-piperonyl-2-pyridin-1-ium-1-yl-thiopropionimidate Formula: C24H22N2O3S MolecularWeight: 418.50808

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)C(C(=NCC2=CC3=C(C=C2)OCO3)[S-])[N+]4=CC=CC=C4)C

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)[C@H](C(=NCC2=CC3=C(C=C2)OCO3)[S-])[N+]4=CC=CC=C4)C

InChI

InChI=1S/C24H22N2O3S/c1-16-6-8-19(12-17(16)2)23(27)22(26-10-4-3-5-11-26)24(30)25-14-18-7-9-20-21(13-18)29-15-28-20/h3-13,22H,14-15H2,1-2H3/t22-/m1/s1