6-[3,5-bis(chloranyl)phenyl]-5-methyl-8-nitro-phenanthridin-5-ium; methyl hydrogen sulfate

Systemtic Name: 6-[3,5-bis(chloranyl)phenyl]-5-methyl-8-nitro-phenanthridin-5-ium; methyl hydrogen sulfate Openeye Name: 6-(3,5-dichlorophenyl)-5-methyl-8-nitro-phenanthridin-5-ium; methyl hydrogen sulfate CAS Name: 6-(3,5-dichlorophenyl)-5-methyl-8-nitrophenanthridin-5-ium; sulfuric acid methyl ester IUPAC Name: 6-(3,5-dichlorophenyl)-5-methyl-8-nitrophenanthridin-5-ium; methyl hydrogen sulfate Traditional Name: 6-(3,5-dichlorophenyl)-5-methyl-8-nitro-phenanthridin-5-ium; sulfuric acid methyl ester Formula: C21H17Cl2N2O6S+ MolecularWeight: 496.34048

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=C(C2=C(C=CC(=C2)[N+](=O)[O-])C3=CC=CC=C31)C4=CC(=CC(=C4)Cl)Cl.COS(=O)(=O)O

Isomeric SMILES

C[N+]1=C(C2=C(C=CC(=C2)[N+](=O)[O-])C3=CC=CC=C31)C4=CC(=CC(=C4)Cl)Cl.COS(=O)(=O)O

InChI

InChI=1S/C20H13Cl2N2O2.CH4O4S/c1-23-19-5-3-2-4-17(19)16-7-6-15(24(25)26)11-18(16)20(23)12-8-13(21)10-14(22)9-12;1-5-6(2,3)4/h2-11H,1H3;1H3,(H,2,3,4)/q+1;