(1S,9aR)-5-methyl-1-{[(2-nitrophenyl)amino]methyl}-decahydroquinolizin-5-ium iodide

• ChemBase ID: 200865
• Molecular Formular: C17H26IN3O2
• Molecular Mass: 431.31171
• Monoisotopic Mass: 431.10697509
• SMILES: [N+](=O)(c1c(NC[C@H]2[C@@H]3[N+](CCC2)(C)CCCC3)cccc1)[O-].[I-]
• Canonical SMILES: [O-][N+](=O)c1ccccc1NC[C@@H]1CCC[N+]2([C@@H]1CCCC2)C.[I-]
• InChI: InChI=1S/C17H26N3O2.HI/c1-20-11-5-4-10-17(20)14(7-6-12-20)13-18-15-8-2-3-9-16(15)19(21)22;/h2-3,8-9,14,17-18H,4-7,10-13H2,1H3;1H/q+1;/p-1/t14-,17+,20?;/m0./s1
• InChIKey: DZBZFADEXXSUSS-YLIJTCMOSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9aR)-5-methyl-1-{[(2-nitrophenyl)amino]methyl}-decahydroquinolizin-5-ium iodide
• IUPAC Traditional name: (1S,9aR)-5-methyl-1-{[(2-nitrophenyl)amino]methyl}-octahydro-1H-quinolizin-5-ium iodide

Database IDs

• PubChem SID: 164256775
• PubChem CID: 44667190

CALCULATED PROPERTIES

• Acid pKa: 13.329148
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.68723166
• LogD (pH = 7.4): -0.68723166
• Log P: -0.68723166
• Molar Refractivity: 101.4726 cm^3
• Polarizability: 33.589813 Å^3
• Polar Surface Area: 57.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: I-
• Classification: Derivatives & analogs of Natural Compounds