[5-[[(2S)-1-azanyl-3-methyl-1-oxidanylidene-butan-2-yl]carbamoyl]furan-2-yl]carbonyl-[bis(azanyl)methylidene]azanium; 2,4,6-trinitrophenolate

Systemtic Name: [5-[[(2S)-1-azanyl-3-methyl-1-oxidanylidene-butan-2-yl]carbamoyl]furan-2-yl]carbonyl-[bis(azanyl)methylidene]azanium; 2,4,6-trinitrophenolate Openeye Name: [5-[[(1S)-1-carbamoyl-2-methyl-propyl]carbamoyl]furan-2-carbonyl]-(diaminomethylene)ammonium; 2,4,6-trinitrophenolate CAS Name: [[5-[[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-oxomethyl]-2-furanyl]-oxomethyl]-(diaminomethylidene)ammonium; 2,4,6-trinitrophenolate IUPAC Name: [5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]furan-2-carbonyl]-(diaminomethylidene)azanium; 2,4,6-trinitrophenolate Traditional Name: [5-[[(1S)-1-carbamoyl-2-methyl-propyl]carbamoyl]-2-furoyl]-(diaminomethylene)ammonium picrate Formula: C18H20N8O11 MolecularWeight: 524.3984

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)N)NC(=O)C1=CC=C(O1)C(=O)[NH+]=C(N)N.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CC(C)[C@@H](C(=O)N)NC(=O)C1=CC=C(O1)C(=O)[NH+]=C(N)N.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C12H17N5O4.C6H3N3O7/c1-5(2)8(9(13)18)16-10(19)6-3-4-7(21-6)11(20)17-12(14)15;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h3-5,8H,1-2H3,(H2,13,18)(H,16,19)(H4,14,15,17,20);1-2,10H/t8-;/m0./s1