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

Systemtic Name: 2-bromanylethanoate; 2,3-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium Openeye Name: 2-bromoacetate; 2,3-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium CAS Name: 2-bromoacetate; 2,3-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium IUPAC Name: 2-bromoacetate; 2,3-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium Traditional Name: 2-bromoacetate; 2,3-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium Formula: C23H20BrNO6 MolecularWeight: 486.312

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=CC2=CC(=C(C=C2C3=C1C4=CC5=C(C=C4C=C3)OCO5)OC)OC.C(C(=O)[O-])Br

Isomeric SMILES

C[N+]1=CC2=CC(=C(C=C2C3=C1C4=CC5=C(C=C4C=C3)OCO5)OC)OC.C(C(=O)[O-])Br

InChI

InChI=1S/C21H18NO4.C2H3BrO2/c1-22-10-13-7-17(23-2)18(24-3)8-15(13)14-5-4-12-6-19-20(26-11-25-19)9-16(12)21(14)22;3-1-2(4)5/h4-10H,11H2,1-3H3;1H2,(H,4,5)/q+1;/p-1