2-(4-propan-2-ylphenyl)-3-pyrrolidin-1-ium-1-yl-chromen-4-one; 2,4,6-trinitrophenolate

Systemtic Name: 2-(4-propan-2-ylphenyl)-3-pyrrolidin-1-ium-1-yl-chromen-4-one; 2,4,6-trinitrophenolate Openeye Name: 2-(4-isopropylphenyl)-3-pyrrolidin-1-ium-1-yl-chromen-4-one; 2,4,6-trinitrophenolate CAS Name: 2-(4-propan-2-ylphenyl)-3-(1-pyrrolidin-1-iumyl)-1-benzopyran-4-one; 2,4,6-trinitrophenolate IUPAC Name: 2-(4-propan-2-ylphenyl)-3-pyrrolidin-1-ium-1-ylchromen-4-one; 2,4,6-trinitrophenolate Traditional Name: 2-p-cumenyl-3-pyrrolidin-1-ium-1-yl-chromone picrate Formula: C28H26N4O9 MolecularWeight: 562.52744

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C3O2)[NH+]4CCCC4.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CC(C)C1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C3O2)[NH+]4CCCC4.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C22H23NO2.C6H3N3O7/c1-15(2)16-9-11-17(12-10-16)22-20(23-13-5-6-14-23)21(24)18-7-3-4-8-19(18)25-22;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h3-4,7-12,15H,5-6,13-14H2,1-2H3;1-2,10H