3-(3,4-dimethoxyphenyl)-N-(3-nitro-5-pyridin-1-ium-2-ylsulfanyl-phenyl)prop-2-enamide

Systemtic Name: 3-(3,4-dimethoxyphenyl)-N-(3-nitro-5-pyridin-1-ium-2-ylsulfanyl-phenyl)prop-2-enamide Openeye Name: 3-(3,4-dimethoxyphenyl)-N-(3-nitro-5-pyridin-1-ium-2-ylsulfanyl-phenyl)prop-2-enamide CAS Name: 3-(3,4-dimethoxyphenyl)-N-[3-nitro-5-(2-pyridin-1-iumylthio)phenyl]-2-propenamide IUPAC Name: 3-(3,4-dimethoxyphenyl)-N-(3-nitro-5-pyridin-1-ium-2-ylsulfanylphenyl)prop-2-enamide Traditional Name: 3-(3,4-dimethoxyphenyl)-N-[3-nitro-5-(pyridin-1-ium-2-ylthio)phenyl]acrylamide Formula: C22H20N3O5S+ MolecularWeight: 438.4763

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C=CC(=O)NC2=CC(=CC(=C2)SC3=CC=CC=[NH+]3)[N+](=O)[O-])OC

Isomeric SMILES

COC1=C(C=C(C=C1)C=CC(=O)NC2=CC(=CC(=C2)SC3=CC=CC=[NH+]3)[N+](=O)[O-])OC

InChI

InChI=1S/C22H19N3O5S/c1-29-19-8-6-15(11-20(19)30-2)7-9-21(26)24-16-12-17(25(27)28)14-18(13-16)31-22-5-3-4-10-23-22/h3-14H,1-2H3,(H,24,26)/p+1