2-(3-morpholin-4-ium-4-ylpropyliminomethyl)-6-nitro-4-(phenylmethyl)phenolate

Systemtic Name: 2-(3-morpholin-4-ium-4-ylpropyliminomethyl)-6-nitro-4-(phenylmethyl)phenolate Openeye Name: 4-benzyl-2-(3-morpholin-4-ium-4-ylpropyliminomethyl)-6-nitro-phenolate CAS Name: 2-[3-(4-morpholin-4-iumyl)propyliminomethyl]-6-nitro-4-(phenylmethyl)phenolate IUPAC Name: 4-benzyl-2-(3-morpholin-4-ium-4-ylpropyliminomethyl)-6-nitrophenolate Traditional Name: 4-benzyl-2-(3-morpholin-4-ium-4-ylpropyliminomethyl)-6-nitro-phenolate Formula: C21H25N3O4 MolecularWeight: 383.4409

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Descriptors Computed from Structure

Canonical SMILES:

C1COCC[NH+]1CCCN=CC2=CC(=CC(=C2[O-])[N+](=O)[O-])CC3=CC=CC=C3

Isomeric SMILES

C1COCC[NH+]1CCCN=CC2=CC(=CC(=C2[O-])[N+](=O)[O-])CC3=CC=CC=C3

InChI

InChI=1S/C21H25N3O4/c25-21-19(16-22-7-4-8-23-9-11-28-12-10-23)14-18(15-20(21)24(26)27)13-17-5-2-1-3-6-17/h1-3,5-6,14-16,25H,4,7-13H2