diethyl 2-(3-phenanthridin-5-ium-5-ylpropyl)propanedioate bromide

Systemtic Name: diethyl 2-(3-phenanthridin-5-ium-5-ylpropyl)propanedioate bromide Openeye Name: diethyl 2-(3-phenanthridin-5-ium-5-ylpropyl)propanedioate bromide CAS Name: 2-[3-(5-phenanthridin-5-iumyl)propyl]propanedioic acid diethyl ester bromide IUPAC Name: diethyl 2-(3-phenanthridin-5-ium-5-ylpropyl)propanedioate bromide Traditional Name: 2-(3-phenanthridin-5-ium-5-ylpropyl)malonic acid diethyl ester bromide Formula: C23H26BrNO4 MolecularWeight: 460.36084

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(CCC[N+]1=CC2=CC=CC=C2C3=CC=CC=C31)C(=O)OCC.[Br-]

Isomeric SMILES

CCOC(=O)C(CCC[N+]1=CC2=CC=CC=C2C3=CC=CC=C31)C(=O)OCC.[Br-]

InChI

InChI=1S/C23H26NO4.BrH/c1-3-27-22(25)20(23(26)28-4-2)13-9-15-24-16-17-10-5-6-11-18(17)19-12-7-8-14-21(19)24;/h5-8,10-12,14,16,20H,3-4,9,13,15H2,1-2H3;1H/q+1;/p-1