ethyl 3-(3-ethoxy-3-oxidanylidene-propyl)sulfanyl-2-(3-phenylmethoxypyridin-1-ium-1-yl)-3-sulfanyl-prop-2-enoate

Systemtic Name: ethyl 3-(3-ethoxy-3-oxidanylidene-propyl)sulfanyl-2-(3-phenylmethoxypyridin-1-ium-1-yl)-3-sulfanyl-prop-2-enoate Openeye Name: ethyl 2-(3-benzyloxypyridin-1-ium-1-yl)-3-(3-ethoxy-3-oxo-propyl)sulfanyl-3-sulfanyl-prop-2-enoate CAS Name: 3-[(3-ethoxy-3-oxopropyl)thio]-3-mercapto-2-(3-phenylmethoxy-1-pyridin-1-iumyl)-2-propenoic acid ethyl ester IUPAC Name: ethyl 3-(3-ethoxy-3-oxopropyl)sulfanyl-2-(3-phenylmethoxypyridin-1-ium-1-yl)-3-sulfanylprop-2-enoate Traditional Name: 2-(3-benzoxypyridin-1-ium-1-yl)-3-[(3-ethoxy-3-keto-propyl)thio]-3-mercapto-acrylic acid ethyl ester Formula: C22H26NO5S2+ MolecularWeight: 448.57554

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CCSC(=C(C(=O)OCC)[N+]1=CC=CC(=C1)OCC2=CC=CC=C2)S

Isomeric SMILES

CCOC(=O)CCSC(=C(C(=O)OCC)[N+]1=CC=CC(=C1)OCC2=CC=CC=C2)S

InChI

InChI=1S/C22H25NO5S2/c1-3-26-19(24)12-14-30-22(29)20(21(25)27-4-2)23-13-8-11-18(15-23)28-16-17-9-6-5-7-10-17/h5-11,13,15H,3-4,12,14,16H2,1-2H3/p+1