(2R)-3-(3,4-dimethylphenyl)-N-(2-morpholin-4-ium-4-ylethyl)-3-oxidanylidene-2-pyridin-1-ium-1-yl-propanimidothioate

Systemtic Name: (2R)-3-(3,4-dimethylphenyl)-N-(2-morpholin-4-ium-4-ylethyl)-3-oxidanylidene-2-pyridin-1-ium-1-yl-propanimidothioate Openeye Name: (2R)-3-(3,4-dimethylphenyl)-N-(2-morpholin-4-ium-4-ylethyl)-3-oxo-2-pyridin-1-ium-1-yl-propanimidothioate CAS Name: (2R)-3-(3,4-dimethylphenyl)-N-[2-(4-morpholin-4-iumyl)ethyl]-3-oxo-2-(1-pyridin-1-iumyl)propanimidothioate IUPAC Name: (2R)-3-(3,4-dimethylphenyl)-N-(2-morpholin-4-ium-4-ylethyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate Traditional Name: (2R)-3-(3,4-dimethylphenyl)-3-keto-N-(2-morpholin-4-ium-4-ylethyl)-2-pyridin-1-ium-1-yl-thiopropionimidate Formula: C22H28N3O2S+ MolecularWeight: 398.54162

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)C(C(=NCC[NH+]2CCOCC2)[S-])[N+]3=CC=CC=C3)C

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)[C@H](C(=NCC[NH+]2CCOCC2)[S-])[N+]3=CC=CC=C3)C

InChI

InChI=1S/C22H27N3O2S/c1-17-6-7-19(16-18(17)2)21(26)20(25-9-4-3-5-10-25)22(28)23-8-11-24-12-14-27-15-13-24/h3-7,9-10,16,20H,8,11-15H2,1-2H3/p+1/t20-/m1/s1