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

• ChemBase ID: 79760
• Molecular Formular: C18H21ClN2O
• Molecular Mass: 316.82514
• Monoisotopic Mass: 316.13424098
• SMILES: [n+]1(ccc(cc1)N(C)C)/C=C/C(=O)c1ccc(cc1)CC.[Cl-]
• Canonical SMILES: CCc1ccc(cc1)C(=O)/C=C/[n+]1ccc(cc1)N(C)C.[Cl-]
• InChI: InChI=1S/C18H21N2O.ClH/c1-4-15-5-7-16(8-6-15)18(21)11-14-20-12-9-17(10-13-20)19(2)3;/h5-14H,4H2,1-3H3;1H/q+1;/p-1
• InChIKey: BAILWHZKODPBPZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethylamino)-1-[3-(4-ethylphenyl)-3-oxoprop-1-en-1-yl]pyridin-1-ium chloride
• IUPAC Traditional name: 4-(dimethylamino)-1-[3-(4-ethylphenyl)-3-oxoprop-1-en-1-yl]pyridin-1-ium chloride
• Synonyms: 3-[4-(dimethylamino)pyridinium-1-yl]-1-(4-ethylphenyl)prop-2-en-1-one chloride

Database IDs

• MDL Number: MFCD00204670
• PubChem SID: 162044523
• PubChem CID: 5708616

CALCULATED PROPERTIES

• Acid pKa: 12.947309
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.43672818
• LogD (pH = 7.4): -0.4367091
• Log P: -0.43670923
• Molar Refractivity: 88.9522 cm^3
• Polarizability: 33.13052 Å^3
• Polar Surface Area: 24.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true