(4aR)-4a-chloro-2-methyl-decahydroisoquinoline; 2,4,6-trinitrophenol

• ChemBase ID: 83455
• Molecular Formular: C16H21ClN4O7
• Molecular Mass: 416.81354
• Monoisotopic Mass: 416.10987671
• SMILES: [N+](=O)(c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-])[O-].N1(CC[C@]2(C(C1)CCCC2)Cl)C
• Canonical SMILES: [O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O.CN1CC[C@]2(C(C1)CCCC2)Cl
• InChI: InChI=1S/C10H18ClN.C6H3N3O7/c1-12-7-6-10(11)5-3-2-4-9(10)8-12;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h9H,2-8H2,1H3;1-2,10H/t9?,10-;/m1./s1
• InChIKey: ZBZMDGDVEJZBGA-FJYJDOHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR)-4a-chloro-2-methyl-decahydroisoquinoline; 2,4,6-trinitrophenol
• IUPAC Traditional name: (4aR)-4a-chloro-2-methyl-octahydroisoquinoline; trinitrophenol
• Synonyms: 4a-chloro-2-methyldecahydroisoquinoline picrate

Database IDs

• MDL Number: MFCD00101627
• PubChem SID: 162070573
• PubChem CID: 71299469

CALCULATED PROPERTIES

• Acid pKa: 1.3459297
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.265402
• LogD (pH = 7.4): -0.26708618
• Log P: 1.4896331
• Molar Refractivity: 50.013 cm^3
• Polarizability: 17.085136 Å^3
• Polar Surface Area: 157.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true