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

• ChemBase ID: 83651
• Molecular Formular: C19H21ClN2O
• Molecular Mass: 328.83584
• Monoisotopic Mass: 328.13424098
• SMILES: [n+]1(ccc(cc1)N1CCCC1)/C=C/C(=O)c1ccc(cc1)C.[Cl-]
• Canonical SMILES: O=C(c1ccc(cc1)C)/C=C/[n+]1ccc(cc1)N1CCCC1.[Cl-]
• InChI: InChI=1S/C19H21N2O.ClH/c1-16-4-6-17(7-5-16)19(22)10-15-20-13-8-18(9-14-20)21-11-2-3-12-21;/h4-10,13-15H,2-3,11-12H2,1H3;1H/q+1;/p-1
• InChIKey: QQPMORKTLNOSBF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00126527
• PubChem SID: 162070768
• PubChem CID: 5709286

CALCULATED PROPERTIES

• Acid pKa: 12.958337
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.47548115
• LogD (pH = 7.4): -0.47548017
• Log P: -0.47548044
• Molar Refractivity: 91.8922 cm^3
• Polarizability: 34.2395 Å^3
• Polar Surface Area: 24.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true