1-[3-(4-ethylphenyl)-3-oxoprop-1-en-1-yl]-4-(pyrrolidin-1-yl)pyridin-1-ium chloride

• ChemBase ID: 79765
• Molecular Formular: C20H23ClN2O
• Molecular Mass: 342.86242
• Monoisotopic Mass: 342.14989105
• SMILES: [n+]1(ccc(cc1)N1CCCC1)/C=C/C(=O)c1ccc(cc1)CC.[Cl-]
• Canonical SMILES: CCc1ccc(cc1)C(=O)/C=C/[n+]1ccc(cc1)N1CCCC1.[Cl-]
• InChI: InChI=1S/C20H23N2O.ClH/c1-2-17-5-7-18(8-6-17)20(23)11-16-21-14-9-19(10-15-21)22-12-3-4-13-22;/h5-11,14-16H,2-4,12-13H2,1H3;1H/q+1;/p-1
• InChIKey: IUCYXUZOCZWPJM-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-ethylphenyl)-3-oxoprop-1-en-1-yl]-4-(pyrrolidin-1-yl)pyridin-1-ium chloride
• IUPAC Traditional name: 1-[3-(4-ethylphenyl)-3-oxoprop-1-en-1-yl]-4-(pyrrolidin-1-yl)pyridin-1-ium chloride
• Synonyms: 1-(4-ethylphenyl)-3-(4-tetrahydro-1H-pyrrol-1-ylpyridinium-1-yl)prop-2-en-1-one chloride

Database IDs

• MDL Number: MFCD00204674
• PubChem SID: 162044528
• PubChem CID: 5708624

CALCULATED PROPERTIES

• Acid pKa: 12.945853
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.030912478
• LogD (pH = 7.4): -0.030911665
• Log P: -0.030911766
• Molar Refractivity: 96.4932 cm^3
• Polarizability: 36.08431 Å^3
• Polar Surface Area: 24.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true