2-azanyl-4-(4-phenylmethoxyphenyl)-6-(phenylmethylsulfanyl)pyridin-1-ium-3,5-dicarbonitrile

Systemtic Name: 2-azanyl-4-(4-phenylmethoxyphenyl)-6-(phenylmethylsulfanyl)pyridin-1-ium-3,5-dicarbonitrile Openeye Name: 2-amino-4-(4-benzyloxyphenyl)-6-benzylsulfanyl-pyridin-1-ium-3,5-dicarbonitrile CAS Name: 2-amino-4-(4-phenylmethoxyphenyl)-6-(phenylmethylthio)pyridin-1-ium-3,5-dicarbonitrile IUPAC Name: 2-amino-6-benzylsulfanyl-4-(4-phenylmethoxyphenyl)pyridin-1-ium-3,5-dicarbonitrile Traditional Name: 2-amino-4-(4-benzoxyphenyl)-6-(benzylthio)pyridin-1-ium-3,5-dicarbonitrile Formula: C27H21N4OS+ MolecularWeight: 449.54684

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)COC2=CC=C(C=C2)C3=C(C(=[NH+]C(=C3C#N)SCC4=CC=CC=C4)N)C#N

Isomeric SMILES

C1=CC=C(C=C1)COC2=CC=C(C=C2)C3=C(C(=[NH+]C(=C3C#N)SCC4=CC=CC=C4)N)C#N

InChI

InChI=1S/C27H20N4OS/c28-15-23-25(21-11-13-22(14-12-21)32-17-19-7-3-1-4-8-19)24(16-29)27(31-26(23)30)33-18-20-9-5-2-6-10-20/h1-14H,17-18H2,(H2,30,31)/p+1