disodium; 2-butan-2-yl-4,6-dinitro-phenolate; 2-(naphthalen-1-ylcarbamoyl)benzoate

Systemtic Name: disodium; 2-butan-2-yl-4,6-dinitro-phenolate; 2-(naphthalen-1-ylcarbamoyl)benzoate Openeye Name: disodium; 2,4-dinitro-6-sec-butyl-phenolate; 2-(1-naphthylcarbamoyl)benzoate CAS Name: disodium; 2-butan-2-yl-4,6-dinitrophenolate; 2-[(1-naphthalenylamino)-oxomethyl]benzoate IUPAC Name: disodium; 2-butan-2-yl-4,6-dinitrophenolate; 2-(naphthalen-1-ylcarbamoyl)benzoate Traditional Name: disodium; 2,4-dinitro-6-sec-butyl-phenolate; 2-(1-naphthylcarbamoyl)benzoate Formula: C28H23N3Na2O8 MolecularWeight: 575.47706

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C1=CC(=CC(=C1[O-])[N+](=O)[O-])[N+](=O)[O-].C1=CC=C2C(=C1)C=CC=C2NC(=O)C3=CC=CC=C3C(=O)[O-].[Na+].[Na+]

Isomeric SMILES

CCC(C)C1=CC(=CC(=C1[O-])[N+](=O)[O-])[N+](=O)[O-].C1=CC=C2C(=C1)C=CC=C2NC(=O)C3=CC=CC=C3C(=O)[O-].[Na+].[Na+]

InChI

InChI=1S/C18H13NO3.C10H12N2O5.2Na/c20-17(14-9-3-4-10-15(14)18(21)22)19-16-11-5-7-12-6-1-2-8-13(12)16;1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17;;/h1-11H,(H,19,20)(H,21,22);4-6,13H,3H2,1-2H3;;/q;;2*+1/p-2