methyl 2-[4-(3-morpholin-4-ium-4-ylpropylamino)-3-nitro-phenyl]carbonylbenzoate

Systemtic Name: methyl 2-[4-(3-morpholin-4-ium-4-ylpropylamino)-3-nitro-phenyl]carbonylbenzoate Openeye Name: methyl 2-[4-(3-morpholin-4-ium-4-ylpropylamino)-3-nitro-benzoyl]benzoate CAS Name: 2-[[4-[3-(4-morpholin-4-iumyl)propylamino]-3-nitrophenyl]-oxomethyl]benzoic acid methyl ester IUPAC Name: methyl 2-[4-(3-morpholin-4-ium-4-ylpropylamino)-3-nitrobenzoyl]benzoate Traditional Name: 2-[4-(3-morpholin-4-ium-4-ylpropylamino)-3-nitro-benzoyl]benzoic acid methyl ester Formula: C22H26N3O6+ MolecularWeight: 428.45834

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=CC=C1C(=O)C2=CC(=C(C=C2)NCCC[NH+]3CCOCC3)[N+](=O)[O-]

Isomeric SMILES

COC(=O)C1=CC=CC=C1C(=O)C2=CC(=C(C=C2)NCCC[NH+]3CCOCC3)[N+](=O)[O-]

InChI

InChI=1S/C22H25N3O6/c1-30-22(27)18-6-3-2-5-17(18)21(26)16-7-8-19(20(15-16)25(28)29)23-9-4-10-24-11-13-31-14-12-24/h2-3,5-8,15,23H,4,9-14H2,1H3/p+1