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

Systemtic Name: (2S)-3-(3,4-dimethylphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-3-oxidanylidene-2-pyridin-1-ium-1-yl-propanimidothioate Openeye Name: (2S)-3-(3,4-dimethylphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-3-oxo-2-pyridin-1-ium-1-yl-propanimidothioate CAS Name: (2S)-3-(3,4-dimethylphenyl)-N-[3-(4-morpholin-4-iumyl)propyl]-3-oxo-2-(1-pyridin-1-iumyl)propanimidothioate IUPAC Name: (2S)-3-(3,4-dimethylphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate Traditional Name: (2S)-3-(3,4-dimethylphenyl)-3-keto-N-(3-morpholin-4-ium-4-ylpropyl)-2-pyridin-1-ium-1-yl-thiopropionimidate Formula: C23H30N3O2S+ MolecularWeight: 412.5682

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H29N3O2S/c1-18-7-8-20(17-19(18)2)22(27)21(26-11-4-3-5-12-26)23(29)24-9-6-10-25-13-15-28-16-14-25/h3-5,7-8,11-12,17,21H,6,9-10,13-16H2,1-2H3/p+1/t21-/m0/s1