2-(3,4-dimethoxyphenyl)ethyl-[1-(3-nitro-5-oxidanyl-1-benzofuran-2-yl)prop-1-en-2-yl]azanium

Systemtic Name: 2-(3,4-dimethoxyphenyl)ethyl-[1-(3-nitro-5-oxidanyl-1-benzofuran-2-yl)prop-1-en-2-yl]azanium Openeye Name: 2-(3,4-dimethoxyphenyl)ethyl-[2-(5-hydroxy-3-nitro-benzofuran-2-yl)-1-methyl-vinyl]ammonium CAS Name: 2-(3,4-dimethoxyphenyl)ethyl-[1-(5-hydroxy-3-nitro-2-benzofuranyl)prop-1-en-2-yl]ammonium IUPAC Name: 2-(3,4-dimethoxyphenyl)ethyl-[1-(5-hydroxy-3-nitro-1-benzofuran-2-yl)prop-1-en-2-yl]azanium Traditional Name: homoveratryl-[2-(5-hydroxy-3-nitro-benzofuran-2-yl)-1-methyl-vinyl]ammonium Formula: C21H23N2O6+ MolecularWeight: 399.41712

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Descriptors Computed from Structure

Canonical SMILES:

CC(=CC1=C(C2=C(O1)C=CC(=C2)O)[N+](=O)[O-])[NH2+]CCC3=CC(=C(C=C3)OC)OC

Isomeric SMILES

CC(=CC1=C(C2=C(O1)C=CC(=C2)O)[N+](=O)[O-])[NH2+]CCC3=CC(=C(C=C3)OC)OC

InChI

InChI=1S/C21H22N2O6/c1-13(22-9-8-14-4-6-18(27-2)19(11-14)28-3)10-20-21(23(25)26)16-12-15(24)5-7-17(16)29-20/h4-7,10-12,22,24H,8-9H2,1-3H3/p+1