7-(chloromethyl)-2-azabicyclo[2.2.1]heptan-2-ium perchlorate

• ChemBase ID: 83729
• Molecular Formular: C7H13Cl2NO4
• Molecular Mass: 246.08842
• Monoisotopic Mass: 245.02216326
• SMILES: [Cl](=O)(=O)(=O)[O-].[NH2+]1C2C(CCl)C(C1)CC2
• Canonical SMILES: [O-][Cl](=O)(=O)=O.ClCC1C2CCC1[NH2+]C2
• InChI: InChI=1S/C7H12ClN.ClHO4/c8-3-6-5-1-2-7(6)9-4-5;2-1(3,4)5/h5-7,9H,1-4H2;(H,2,3,4,5)
• InChIKey: UABGPSRVIYETAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(chloromethyl)-2-azabicyclo[2.2.1]heptan-2-ium perchlorate
• IUPAC Traditional name: 7-(chloromethyl)-2-azabicyclo[2.2.1]heptan-2-ium perchlorate ion
• Synonyms: 7-(Chloromethyl)-2-azoniabicyclo[2.2.1]heptane perchlorate

Database IDs

• MDL Number: MFCD08445520
• PubChem SID: 162070846
• PubChem CID: 2780823

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): -2.304454
• LogD (pH = 7.4): -2.0502405
• Log P: 0.9331375
• Molar Refractivity: 50.013 cm^3
• Polarizability: 15.454411 Å^3
• Polar Surface Area: 16.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true