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

• ChemBase ID: 79766
• Molecular Formular: C19H21ClN2O2
• Molecular Mass: 344.83524
• Monoisotopic Mass: 344.1291556
• SMILES: [n+]1(ccc(cc1)N1CCCC1)/C=C/C(=O)c1ccc(cc1)OC.[Cl-]
• Canonical SMILES: COc1ccc(cc1)C(=O)/C=C/[n+]1ccc(cc1)N1CCCC1.[Cl-]
• InChI: InChI=1S/C19H21N2O2.ClH/c1-23-18-6-4-16(5-7-18)19(22)10-15-20-13-8-17(9-14-20)21-11-2-3-12-21;/h4-10,13-15H,2-3,11-12H2,1H3;1H/q+1;/p-1
• InChIKey: FHYGGHHKCQXZCS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00204675
• PubChem SID: 162044529
• PubChem CID: 5708626

CALCULATED PROPERTIES

• Acid pKa: 12.99666
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.1465738
• LogD (pH = 7.4): -1.146573
• Log P: -1.1465731
• Molar Refractivity: 93.3142 cm^3
• Polarizability: 34.97351 Å^3
• Polar Surface Area: 33.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true