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

Systemtic Name: [4-(2-azanyl-3,5-dicyano-6-hexylsulfanyl-pyridin-1-ium-4-yl)phenyl] ethanoate Openeye Name: [4-(2-amino-3,5-dicyano-6-hexylsulfanyl-pyridin-1-ium-4-yl)phenyl] acetate CAS Name: acetic acid [4-[2-amino-3,5-dicyano-6-(hexylthio)-4-pyridin-1-iumyl]phenyl] ester IUPAC Name: [4-(2-amino-3,5-dicyano-6-hexylsulfanylpyridin-1-ium-4-yl)phenyl] acetate Traditional Name: acetic acid [4-[2-amino-3,5-dicyano-6-(hexylthio)pyridin-1-ium-4-yl]phenyl] ester Formula: C21H23N4O2S+ MolecularWeight: 395.49792

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCSC1=C(C(=C(C(=[NH+]1)N)C#N)C2=CC=C(C=C2)OC(=O)C)C#N

Isomeric SMILES

CCCCCCSC1=C(C(=C(C(=[NH+]1)N)C#N)C2=CC=C(C=C2)OC(=O)C)C#N

InChI

InChI=1S/C21H22N4O2S/c1-3-4-5-6-11-28-21-18(13-23)19(17(12-22)20(24)25-21)15-7-9-16(10-8-15)27-14(2)26/h7-10H,3-6,11H2,1-2H3,(H2,24,25)/p+1