hydrogen sulfate; 3-(5-methyl-3,8-dinitro-phenanthridin-5-ium-6-yl)benzoic acid

Systemtic Name: hydrogen sulfate; 3-(5-methyl-3,8-dinitro-phenanthridin-5-ium-6-yl)benzoic acid Openeye Name: hydrogen sulfate; 3-(5-methyl-3,8-dinitro-phenanthridin-5-ium-6-yl)benzoic acid CAS Name: hydrogen sulfate; 3-(5-methyl-3,8-dinitro-6-phenanthridin-5-iumyl)benzoic acid IUPAC Name: hydrogen sulfate; 3-(5-methyl-3,8-dinitrophenanthridin-5-ium-6-yl)benzoic acid Traditional Name: 3-(5-methyl-3,8-dinitro-phenanthridin-5-ium-6-yl)benzoic acid bisulfate Formula: C21H15N3O10S MolecularWeight: 501.4229

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC(=CC=C4)C(=O)O)[N+](=O)[O-])[N+](=O)[O-].OS(=O)(=O)[O-]

Isomeric SMILES

C[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC(=CC=C4)C(=O)O)[N+](=O)[O-])[N+](=O)[O-].OS(=O)(=O)[O-]

InChI

InChI=1S/C21H13N3O6.H2O4S/c1-22-19-11-15(24(29)30)6-8-17(19)16-7-5-14(23(27)28)10-18(16)20(22)12-3-2-4-13(9-12)21(25)26;1-5(2,3)4/h2-11H,1H3;(H2,1,2,3,4)