2-azanyl-6-(pyridin-4-ylmethylsulfanyl)-4-(3,4,5-trimethoxyphenyl)pyridin-1-ium-3,5-dicarbonitrile

Systemtic Name: 2-azanyl-6-(pyridin-4-ylmethylsulfanyl)-4-(3,4,5-trimethoxyphenyl)pyridin-1-ium-3,5-dicarbonitrile Openeye Name: 2-amino-6-(4-pyridylmethylsulfanyl)-4-(3,4,5-trimethoxyphenyl)pyridin-1-ium-3,5-dicarbonitrile CAS Name: 2-amino-6-(pyridin-4-ylmethylthio)-4-(3,4,5-trimethoxyphenyl)pyridin-1-ium-3,5-dicarbonitrile IUPAC Name: 2-amino-6-(pyridin-4-ylmethylsulfanyl)-4-(3,4,5-trimethoxyphenyl)pyridin-1-ium-3,5-dicarbonitrile Traditional Name: 2-amino-6-(4-pyridylmethylthio)-4-(3,4,5-trimethoxyphenyl)pyridin-1-ium-3,5-dicarbonitrile Formula: C22H20N5O3S+ MolecularWeight: 434.4909

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC(=C1OC)OC)C2=C(C(=[NH+]C(=C2C#N)SCC3=CC=NC=C3)N)C#N

Isomeric SMILES

COC1=CC(=CC(=C1OC)OC)C2=C(C(=[NH+]C(=C2C#N)SCC3=CC=NC=C3)N)C#N

InChI

InChI=1S/C22H19N5O3S/c1-28-17-8-14(9-18(29-2)20(17)30-3)19-15(10-23)21(25)27-22(16(19)11-24)31-12-13-4-6-26-7-5-13/h4-9H,12H2,1-3H3,(H2,25,27)/p+1