[4-(2-azanyl-3,5-dicyano-6-ethylsulfanyl-pyridin-1-ium-4-yl)phenyl] ethanoate

Systemtic Name: [4-(2-azanyl-3,5-dicyano-6-ethylsulfanyl-pyridin-1-ium-4-yl)phenyl] ethanoate Openeye Name: [4-(2-amino-3,5-dicyano-6-ethylsulfanyl-pyridin-1-ium-4-yl)phenyl] acetate CAS Name: acetic acid [4-[2-amino-3,5-dicyano-6-(ethylthio)-4-pyridin-1-iumyl]phenyl] ester IUPAC Name: [4-(2-amino-3,5-dicyano-6-ethylsulfanylpyridin-1-ium-4-yl)phenyl] acetate Traditional Name: acetic acid [4-[2-amino-3,5-dicyano-6-(ethylthio)pyridin-1-ium-4-yl]phenyl] ester Formula: C17H15N4O2S+ MolecularWeight: 339.3916

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Descriptors Computed from Structure

Canonical SMILES:

CCSC1=C(C(=C(C(=[NH+]1)N)C#N)C2=CC=C(C=C2)OC(=O)C)C#N

Isomeric SMILES

CCSC1=C(C(=C(C(=[NH+]1)N)C#N)C2=CC=C(C=C2)OC(=O)C)C#N

InChI

InChI=1S/C17H14N4O2S/c1-3-24-17-14(9-19)15(13(8-18)16(20)21-17)11-4-6-12(7-5-11)23-10(2)22/h4-7H,3H2,1-2H3,(H2,20,21)/p+1