1-ethyl-2-[(1-ethyl-1,4-dihydropyridin-4-ylidene)methyl]pyridin-1-ium iodide

• ChemBase ID: 112488
• Molecular Formular: C15H19IN2
• Molecular Mass: 354.22923
• Monoisotopic Mass: 354.05929662
• SMILES: [I-].CCn1cc/c(=C/c2[n+](CC)cccc2)/cc1
• Canonical SMILES: CCn1cc/c(=C/c2cccc[n+]2CC)/cc1.[I-]
• InChI: InChI=1S/C15H19N2.HI/c1-3-16-11-8-14(9-12-16)13-15-7-5-6-10-17(15)4-2;/h5-13H,3-4H2,1-2H3;1H/q+1;/p-1
• InChIKey: WFIGNESCZVRCEF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-2-[(1-ethyl-1,4-dihydropyridin-4-ylidene)methyl]pyridin-1-ium iodide
• IUPAC Traditional name: 1-ethyl-2-[(1-ethylpyridin-4-ylidene)methyl]pyridin-1-ium iodide
• Synonyms: 1,1-DIETHYL-2,4-PYRIDYL CYANINE IODIDE

Database IDs

• PubChem SID: 162106727
• PubChem CID: 71300215

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -2.880057
• LogD (pH = 7.4): -2.1013138
• Log P: -2.072607
• Molar Refractivity: 75.709 cm^3
• Polarizability: 27.826347 Å^3
• Polar Surface Area: 7.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05224340

MP Biomedicals Rare Chemical collection