1-(3-chloro-3-phenylprop-2-en-1-ylidene)-1$l^{5}-pyrrolidin-1-ylium perchlorate

• ChemBase ID: 83621
• Molecular Formular: C13H15Cl2NO4
• Molecular Mass: 320.1685
• Monoisotopic Mass: 319.03781333
• SMILES: [Cl](=O)(=O)(=O)[O-].[N+]1(=C/C=C(/c2ccccc2)\Cl)CCCC1
• Canonical SMILES: [O-][Cl](=O)(=O)=O.Cl/C(=C\C=[N+]1CCCC1)/c1ccccc1
• InChI: InChI=1S/C13H15ClN.ClHO4/c14-13(12-6-2-1-3-7-12)8-11-15-9-4-5-10-15;2-1(3,4)5/h1-3,6-8,11H,4-5,9-10H2;(H,2,3,4,5)/q+1;/p-1
• InChIKey: SIDKZMANJKWWAQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-3-phenylprop-2-en-1-ylidene)-1$l^{5}-pyrrolidin-1-ylium perchlorate
• IUPAC Traditional name: 1-(3-chloro-3-phenylprop-2-en-1-ylidene)-1$l^{5}-pyrrolidin-1-ylium perchlorate ion
• Synonyms: 1-(3-chloro-3-phenylprop-2-enylidene)tetrahydro-1H-pyrrolium perchlorate

Database IDs

• MDL Number: MFCD00102914
• PubChem SID: 162070738
• PubChem CID: 5709267

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -0.7427981
• LogD (pH = 7.4): -0.7427981
• Log P: -0.7427981
• Molar Refractivity: 77.4571 cm^3
• Polarizability: 25.165682 Å^3
• Polar Surface Area: 3.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true