2-azanyl-N3-(2-methoxyphenyl)-6-(phenylmethylsulfanyl)pyridin-1-ium-3,5-dicarboxamide

Systemtic Name: 2-azanyl-N3-(2-methoxyphenyl)-6-(phenylmethylsulfanyl)pyridin-1-ium-3,5-dicarboxamide Openeye Name: 2-amino-6-benzylsulfanyl-N3-(2-methoxyphenyl)pyridin-1-ium-3,5-dicarboxamide CAS Name: 2-amino-N3-(2-methoxyphenyl)-6-(phenylmethylthio)pyridin-1-ium-3,5-dicarboxamide IUPAC Name: 2-amino-6-benzylsulfanyl-3-N-(2-methoxyphenyl)pyridin-1-ium-3,5-dicarboxamide Traditional Name: 2-amino-6-(benzylthio)-N-(2-methoxyphenyl)pyridin-1-ium-3,5-dicarboxamide Formula: C21H21N4O3S+ MolecularWeight: 409.48144

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC=C1NC(=O)C2=CC(=C([NH+]=C2N)SCC3=CC=CC=C3)C(=O)N

Isomeric SMILES

COC1=CC=CC=C1NC(=O)C2=CC(=C([NH+]=C2N)SCC3=CC=CC=C3)C(=O)N

InChI

InChI=1S/C21H20N4O3S/c1-28-17-10-6-5-9-16(17)24-20(27)14-11-15(19(23)26)21(25-18(14)22)29-12-13-7-3-2-4-8-13/h2-11H,12H2,1H3,(H2,22,25)(H2,23,26)(H,24,27)/p+1