6-[(S)-(3,5-dimethoxy-4-oxidanyl-phenyl)-(pyridin-1-ium-2-ylamino)methyl]-1,3-benzodioxol-5-ol

Systemtic Name: 6-[(S)-(3,5-dimethoxy-4-oxidanyl-phenyl)-(pyridin-1-ium-2-ylamino)methyl]-1,3-benzodioxol-5-ol Openeye Name: 6-[(S)-(4-hydroxy-3,5-dimethoxy-phenyl)-(pyridin-1-ium-2-ylamino)methyl]-1,3-benzodioxol-5-ol CAS Name: 6-[(S)-(4-hydroxy-3,5-dimethoxyphenyl)-(2-pyridin-1-iumylamino)methyl]-1,3-benzodioxol-5-ol IUPAC Name: 6-[(S)-(4-hydroxy-3,5-dimethoxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]-1,3-benzodioxol-5-ol Traditional Name: 6-[(S)-(4-hydroxy-3,5-dimethoxy-phenyl)-(pyridin-1-ium-2-ylamino)methyl]sesamol Formula: C21H21N2O6+ MolecularWeight: 397.40124

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC(=C1O)OC)C(C2=CC3=C(C=C2O)OCO3)NC4=CC=CC=[NH+]4

Isomeric SMILES

COC1=CC(=CC(=C1O)OC)[C@@H](C2=CC3=C(C=C2O)OCO3)NC4=CC=CC=[NH+]4

InChI

InChI=1S/C21H20N2O6/c1-26-17-7-12(8-18(27-2)21(17)25)20(23-19-5-3-4-6-22-19)13-9-15-16(10-14(13)24)29-11-28-15/h3-10,20,24-25H,11H2,1-2H3,(H,22,23)/p+1/t20-/m0/s1