2-azanyl-4-(4-butoxyphenyl)-6-phenacylsulfanyl-pyridin-1-ium-3,5-dicarbonitrile

Systemtic Name: 2-azanyl-4-(4-butoxyphenyl)-6-phenacylsulfanyl-pyridin-1-ium-3,5-dicarbonitrile Openeye Name: 2-amino-4-(4-butoxyphenyl)-6-phenacylsulfanyl-pyridin-1-ium-3,5-dicarbonitrile CAS Name: 2-amino-4-(4-butoxyphenyl)-6-(phenacylthio)pyridin-1-ium-3,5-dicarbonitrile IUPAC Name: 2-amino-4-(4-butoxyphenyl)-6-phenacylsulfanylpyridin-1-ium-3,5-dicarbonitrile Traditional Name: 2-amino-4-(4-butoxyphenyl)-6-(phenacylthio)pyridin-1-ium-3,5-dicarbonitrile Formula: C25H23N4O2S+ MolecularWeight: 443.54072

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=CC=C(C=C1)C2=C(C(=[NH+]C(=C2C#N)SCC(=O)C3=CC=CC=C3)N)C#N

Isomeric SMILES

CCCCOC1=CC=C(C=C1)C2=C(C(=[NH+]C(=C2C#N)SCC(=O)C3=CC=CC=C3)N)C#N

InChI

InChI=1S/C25H22N4O2S/c1-2-3-13-31-19-11-9-18(10-12-19)23-20(14-26)24(28)29-25(21(23)15-27)32-16-22(30)17-7-5-4-6-8-17/h4-12H,2-3,13,16H2,1H3,(H2,28,29)/p+1