[(2E)-2-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]-3-methoxyprop-2-en-1-ylidene]dimethylazanium

• ChemBase ID: 801325
• Molecular Formular: C15H17N2O3+
• Molecular Mass: 273.30708
• Monoisotopic Mass: 273.12391741
• SMILES: C[N+](=C/C(=C/OC)/CN1C(=O)c2ccccc2C1=O)C
• Canonical SMILES: CO/C=C(\CN1C(=O)c2c(C1=O)cccc2)/C=[N+](C)C
• InChI: InChI=1S/C15H17N2O3/c1-16(2)8-11(10-20-3)9-17-14(18)12-6-4-5-7-13(12)15(17)19/h4-8,10H,9H2,1-3H3/q+1/b11-10-
• InChIKey: WLUXGDDWSPEIRO-KHPPLWFESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2E)-2-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]-3-methoxyprop-2-en-1-ylidene]dimethylazanium
• IUPAC Traditional name: [(2E)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-methoxyprop-2-en-1-ylidene]dimethylazanium
• Synonyms: N-((2E)-2-[(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)METHYL]-3-METHOXYPROP-2-ENYLIDENE)-N-METHYLMETHANAMINIUM

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.8329272
• LogD (pH = 7.4): -2.8329272
• Log P: -2.8329272
• Molar Refractivity: 88.2423 cm^3
• Polarizability: 28.499048 Å^3
• Polar Surface Area: 49.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%