benzyl(3-{[(2E)-4-ethoxy-4-oxobut-2-en-2-yl]amino}propyl)dimethylazanium chloride

• ChemBase ID: 121913
• Molecular Formular: C18H29ClN2O2
• Molecular Mass: 340.88806
• Monoisotopic Mass: 340.19175586
• SMILES: C(=C(\NCCC[N+](Cc1ccccc1)(C)C)/C)/C(=O)OCC.[Cl-]
• Canonical SMILES: CCOC(=O)/C=C(/NCCC[N+](Cc1ccccc1)(C)C)\C.[Cl-]
• InChI: InChI=1S/C18H28N2O2.ClH/c1-5-22-18(21)14-16(2)19-12-9-13-20(3,4)15-17-10-7-6-8-11-17;/h6-8,10-11,14H,5,9,12-13,15H2,1-4H3;1H
• InChIKey: XBQWUYQSKPDIFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl(3-{[(2E)-4-ethoxy-4-oxobut-2-en-2-yl]amino}propyl)dimethylazanium chloride
• IUPAC Traditional name: benzyl(3-{[(2E)-4-ethoxy-4-oxobut-2-en-2-yl]amino}propyl)dimethylazanium chloride
• Synonyms: (E)-N-benzyl-3-((4-ethoxy-4-oxobut-2-en-2-yl)amino)-N,N-dimethylpropan-1-aminium chloride

Database IDs

• PubChem SID: 162216266
• PubChem CID: 44655114

CALCULATED PROPERTIES

• Acid pKa: 17.648378
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0520449
• LogD (pH = 7.4): -1.8169476
• Log P: -1.8129503
• Molar Refractivity: 104.4487 cm^3
• Polarizability: 35.546707 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Cl-