1,3,8,8-tetramethyl-3-[3-(trimethylazaniumyl)propyl]-3-azabicyclo[3.2.1]octan-3-ium diiodide

• ChemBase ID: 189414
• Molecular Formular: C17H36I2N2
• Molecular Mass: 522.29008
• Monoisotopic Mass: 522.09679516
• SMILES: C12(C(C(C[N+](C1)(CCC[N+](C)(C)C)C)CC2)(C)C)C.[I-].[I-]
• Canonical SMILES: C[N+](CCC[N+]1(C)CC2CCC(C1)(C2(C)C)C)(C)C.[I-].[I-]
• InChI: InChI=1S/C17H36N2.2HI/c1-16(2)15-9-10-17(16,3)14-19(7,13-15)12-8-11-18(4,5)6;;/h15H,8-14H2,1-7H3;2*1H/q+2;;/p-2
• InChIKey: WSDSEVZVERQCLF-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,8,8-tetramethyl-3-[3-(trimethylazaniumyl)propyl]-3-azabicyclo[3.2.1]octan-3-ium diiodide
• IUPAC Traditional name: 1,3,8,8-tetramethyl-3-[3-(trimethylammonio)propyl]-3-azabicyclo[3.2.1]octan-3-ium diiodide

Database IDs

• PubChem SID: 164245324
• PubChem CID: 42794

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -5.9742465
• LogD (pH = 7.4): -5.9742465
• Log P: -5.9742465
• Molar Refractivity: 107.4046 cm^3
• Polarizability: 33.54297 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: 2 I-
• Classification: Derivatives & analogs of Natural Compounds