[1,3-bis(oxidanylidene)isoindol-2-yl]methyl 2-(6-azanyl-3,5-dicyano-pyridin-1-ium-2-yl)sulfanylethanoate

Systemtic Name: [1,3-bis(oxidanylidene)isoindol-2-yl]methyl 2-(6-azanyl-3,5-dicyano-pyridin-1-ium-2-yl)sulfanylethanoate Openeye Name: (1,3-dioxoisoindolin-2-yl)methyl 2-(6-amino-3,5-dicyano-pyridin-1-ium-2-yl)sulfanylacetate CAS Name: 2-[(6-amino-3,5-dicyano-2-pyridin-1-iumyl)thio]acetic acid (1,3-dioxo-2-isoindolyl)methyl ester IUPAC Name: (1,3-dioxoisoindol-2-yl)methyl 2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanylacetate Traditional Name: 2-[(6-amino-3,5-dicyano-pyridin-1-ium-2-yl)thio]acetic acid phthalimidomethyl ester Formula: C18H12N5O4S+ MolecularWeight: 394.38398

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C(=O)N(C2=O)COC(=O)CSC3=C(C=C(C(=[NH+]3)N)C#N)C#N

Isomeric SMILES

C1=CC=C2C(=C1)C(=O)N(C2=O)COC(=O)CSC3=C(C=C(C(=[NH+]3)N)C#N)C#N

InChI

InChI=1S/C18H11N5O4S/c19-6-10-5-11(7-20)16(22-15(10)21)28-8-14(24)27-9-23-17(25)12-3-1-2-4-13(12)18(23)26/h1-5H,8-9H2,(H2,21,22)/p+1