2-methoxy-12-methyl-1-phenylmethoxy-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium; 2-nitrobenzenesulfonate

Systemtic Name: 2-methoxy-12-methyl-1-phenylmethoxy-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium; 2-nitrobenzenesulfonate Openeye Name: 1-benzyloxy-2-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium; 2-nitrobenzenesulfonate CAS Name: 2-methoxy-12-methyl-1-phenylmethoxy-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium; 2-nitrobenzenesulfonate IUPAC Name: 2-methoxy-12-methyl-1-phenylmethoxy-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium; 2-nitrobenzenesulfonate Traditional Name: 1-benzoxy-2-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium; 2-nitrobesylate Formula: C33H26N2O9S MolecularWeight: 626.63254

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=C2C(=C3C=CC(=C(C3=C1)OCC4=CC=CC=C4)OC)C=CC5=CC6=C(C=C52)OCO6.C1=CC=C(C(=C1)[N+](=O)[O-])S(=O)(=O)[O-]

Isomeric SMILES

C[N+]1=C2C(=C3C=CC(=C(C3=C1)OCC4=CC=CC=C4)OC)C=CC5=CC6=C(C=C52)OCO6.C1=CC=C(C(=C1)[N+](=O)[O-])S(=O)(=O)[O-]

InChI

InChI=1S/C27H22NO4.C6H5NO5S/c1-28-14-22-19(10-11-23(29-2)27(22)30-15-17-6-4-3-5-7-17)20-9-8-18-12-24-25(32-16-31-24)13-21(18)26(20)28;8-7(9)5-3-1-2-4-6(5)13(10,11)12/h3-14H,15-16H2,1-2H3;1-4H,(H,10,11,12)/q+1;/p-1