[(2E)-4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-2-(methoxymethylidene)butylidene]dimethylazanium; hexafluoro-λ5-phosphanuide

• ChemBase ID: 801410
• Molecular Formular: C16H19F6N2O3P
• Molecular Mass: 432.2978402
• Monoisotopic Mass: 432.10374843
• SMILES: [P-](F)(F)(F)(F)(F)F.C[N+](=C/C(=C/OC)/CCN1C(=O)c2ccccc2C1=O)C
• Canonical SMILES: F[P-](F)(F)(F)(F)F.CO/C=C(/C=[N+](C)C)\CCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C16H19N2O3.F6P/c1-17(2)10-12(11-21-3)8-9-18-15(19)13-6-4-5-7-14(13)16(18)20;1-7(2,3,4,5)6/h4-7,10-11H,8-9H2,1-3H3;/q+1;-1/b12-11+
• InChIKey: RKLKEBIBEYUIRH-CALJPSDSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2E)-4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-2-(methoxymethylidene)butylidene]dimethylazanium; hexafluoro-λ^5-phosphanuide
• IUPAC Traditional name: [(2E)-4-(1,3-dioxoisoindol-2-yl)-2-(methoxymethylidene)butylidene]dimethylazanium hexafluorophosphate
• Synonyms: N-((2E)-2-[2-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)ETHYL]-3-METHOXYPROP-2-ENYLIDENE)-N-METHYLMETHANAMINIUM HEXAFLUOROPHOSPHATE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.544266
• LogD (pH = 7.4): -2.544266
• Log P: -2.544266
• Molar Refractivity: 92.9973 cm^3
• Polarizability: 30.335705 Å^3
• Polar Surface Area: 49.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%