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

• ChemBase ID: 83652
• Molecular Formular: C18H18BrClN2O
• Molecular Mass: 393.70532
• Monoisotopic Mass: 392.02910289
• SMILES: [n+]1(ccc(cc1)N1CCCC1)/C=C/C(=O)c1ccc(cc1)Br.[Cl-]
• Canonical SMILES: O=C(c1ccc(cc1)Br)/C=C/[n+]1ccc(cc1)N1CCCC1.[Cl-]
• InChI: InChI=1S/C18H18BrN2O.ClH/c19-16-5-3-15(4-6-16)18(22)9-14-20-12-7-17(8-13-20)21-10-1-2-11-21;/h3-9,12-14H,1-2,10-11H2;1H/q+1;/p-1
• InChIKey: FKOJNXMXPAXETC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00126529
• PubChem SID: 162070769
• PubChem CID: 5709288

CALCULATED PROPERTIES

• Acid pKa: 12.77492
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.2201499
• LogD (pH = 7.4): -0.22014843
• Log P: -0.22014919
• Molar Refractivity: 94.4738 cm^3
• Polarizability: 35.14514 Å^3
• Polar Surface Area: 24.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true