1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium benzoate

Systemtic Name: 1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium benzoate Openeye Name: 1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium benzoate CAS Name: 1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium benzoate IUPAC Name: 1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium benzoate Traditional Name: 1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium benzoate Formula: C28H23NO6 MolecularWeight: 469.48532

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=C2C(=C3C=CC(=C(C3=C1)OC)OC)C=CC4=CC5=C(C=C42)OCO5.C1=CC=C(C=C1)C(=O)[O-]

Isomeric SMILES

C[N+]1=C2C(=C3C=CC(=C(C3=C1)OC)OC)C=CC4=CC5=C(C=C42)OCO5.C1=CC=C(C=C1)C(=O)[O-]

InChI

InChI=1S/C21H18NO4.C7H6O2/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22;8-7(9)6-4-2-1-3-5-6/h4-10H,11H2,1-3H3;1-5H,(H,8,9)/q+1;/p-1