(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-morpholin-4-ium-4-ylethyl)-3-oxidanylidene-2-pyridin-1-ium-1-yl-propanimidothioate

Systemtic Name: (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-morpholin-4-ium-4-ylethyl)-3-oxidanylidene-2-pyridin-1-ium-1-yl-propanimidothioate Openeye Name: (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-morpholin-4-ium-4-ylethyl)-3-oxo-2-pyridin-1-ium-1-yl-propanimidothioate CAS Name: (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-morpholin-4-iumyl)ethyl]-3-oxo-2-(1-pyridin-1-iumyl)propanimidothioate IUPAC Name: (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-morpholin-4-ium-4-ylethyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate Traditional Name: (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-keto-N-(2-morpholin-4-ium-4-ylethyl)-2-pyridin-1-ium-1-yl-thiopropionimidate Formula: C22H26N3O4S+ MolecularWeight: 428.52454

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Descriptors Computed from Structure

Canonical SMILES:

C1COCC[NH+]1CCN=C(C(C(=O)C2=CC3=C(C=C2)OCCO3)[N+]4=CC=CC=C4)[S-]

Isomeric SMILES

C1COCC[NH+]1CCN=C([C@H](C(=O)C2=CC3=C(C=C2)OCCO3)[N+]4=CC=CC=C4)[S-]

InChI

InChI=1S/C22H25N3O4S/c26-21(17-4-5-18-19(16-17)29-15-14-28-18)20(25-7-2-1-3-8-25)22(30)23-6-9-24-10-12-27-13-11-24/h1-5,7-8,16,20H,6,9-15H2/p+1/t20-/m0/s1