1-azatricyclo[6.2.2.0^{2,7}]dodeca-2(7),3,5-trien-1-ium chloride

• ChemBase ID: 84966
• Molecular Formular: C11H13ClN
• Molecular Mass: 194.68062
• Monoisotopic Mass: 194.0736521
• SMILES: [N+]12c3c(cccc3)C(CC1)CC2.[Cl-]
• Canonical SMILES: c1ccc2c(c1)[N+]1CCC2CC1.[Cl-]
• InChI: InChI=1S/C11H13N.ClH/c1-2-4-11-10(3-1)9-5-7-12(11)8-6-9;/h1-4,9H,5-8H2;1H
• InChIKey: ROALFZMHPWFHBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-azatricyclo[6.2.2.0^{2,7}]dodeca-2(7),3,5-trien-1-ium chloride
• IUPAC Traditional name: 1-azatricyclo[6.2.2.0^{2,7}]dodeca-2(7),3,5-trien-1-ium chloride
• Synonyms: 1-azoniatricyclo[6.2.2.0~2,7~]dodeca-2(7),3,5-triene chloride

Database IDs

• MDL Number: MFCD06796369
• PubChem SID: 162072082
• PubChem CID: 2795025

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.2906008
• LogD (pH = 7.4): 2.3779967
• Log P: 2.3792331
• Molar Refractivity: 61.5102 cm^3
• Polarizability: 19.460886 Å^3
• Polar Surface Area: 4.44 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true