butyl 2-[6-azanyl-3,5-dicyano-4-(4-ethoxyphenyl)pyridin-1-ium-2-yl]sulfanylethanoate

Systemtic Name: butyl 2-[6-azanyl-3,5-dicyano-4-(4-ethoxyphenyl)pyridin-1-ium-2-yl]sulfanylethanoate Openeye Name: butyl 2-[6-amino-3,5-dicyano-4-(4-ethoxyphenyl)pyridin-1-ium-2-yl]sulfanylacetate CAS Name: 2-[[6-amino-3,5-dicyano-4-(4-ethoxyphenyl)-2-pyridin-1-iumyl]thio]acetic acid butyl ester IUPAC Name: butyl 2-[6-amino-3,5-dicyano-4-(4-ethoxyphenyl)pyridin-1-ium-2-yl]sulfanylacetate Traditional Name: 2-[(6-amino-3,5-dicyano-4-p-phenetyl-pyridin-1-ium-2-yl)thio]acetic acid butyl ester Formula: C21H23N4O3S+ MolecularWeight: 411.49732

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCOC(=O)CSC1=C(C(=C(C(=[NH+]1)N)C#N)C2=CC=C(C=C2)OCC)C#N

Isomeric SMILES

CCCCOC(=O)CSC1=C(C(=C(C(=[NH+]1)N)C#N)C2=CC=C(C=C2)OCC)C#N

InChI

InChI=1S/C21H22N4O3S/c1-3-5-10-28-18(26)13-29-21-17(12-23)19(16(11-22)20(24)25-21)14-6-8-15(9-7-14)27-4-2/h6-9H,3-5,10,13H2,1-2H3,(H2,24,25)/p+1