ammonium 2,4,6-trinitro-3-(2,4,6-trinitrophenyl)cyclohexa-2,5-dien-1-iminide

• ChemBase ID: 111259
• Molecular Formular: C12H8N8O12
• Molecular Mass: 456.23832
• Monoisotopic Mass: 456.02616774
• SMILES: [NH4+].[O-][N+](=O)C1C=C(C(=[N-])C(=C1c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)C1C=C([N+](=O)[O-])C(=[N-])C(=C1c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-].[NH4+]
• InChI: InChI=1S/C12H4N7O12.H3N/c13-11-8(18(28)29)3-7(17(26)27)10(12(11)19(30)31)9-5(15(22)23)1-4(14(20)21)2-6(9)16(24)25;/h1-3,7H;1H3/q-1;/p+1
• InChIKey: FNQHNKWHKUALED-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: ammonium 2,4,6-trinitro-3-(2,4,6-trinitrophenyl)cyclohexa-2,5-dien-1-iminide
• IUPAC Traditional name: ammonium 2,4,6-trinitro-3-(2,4,6-trinitrophenyl)cyclohexa-2,5-dien-1-iminide
• Synonyms: SIENNA ORANGE

Database IDs

• CAS Number: 33012-29-2
• PubChem SID: 162096575
• PubChem CID: 147429

CALCULATED PROPERTIES

• Acid pKa: -0.010420445
• H Acceptors: 13
• H Donor: 0
• LogD (pH = 5.5): -2.014849
• LogD (pH = 7.4): -2.0175917
• Log P: -0.40469006
• Molar Refractivity: 95.0603 cm^3
• Polarizability: 32.98113 Å^3
• Polar Surface Area: 291.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05218393

MP Biomedicals Rare Chemical collection