1-ethyl-2,6-dimethylquinolin-1-ium iodide

• ChemBase ID: 108795
• Molecular Formular: C13H16IN
• Molecular Mass: 313.17731
• Monoisotopic Mass: 313.03274752
• SMILES: [I-].CC[n+]1c(C)ccc2c1ccc(C)c2
• Canonical SMILES: CC[n+]1c(C)ccc2c1ccc(c2)C.[I-]
• InChI: InChI=1S/C13H16N.HI/c1-4-14-11(3)6-7-12-9-10(2)5-8-13(12)14;/h5-9H,4H2,1-3H3;1H/q+1;/p-1
• InChIKey: GXVMUJRYBJJHTP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-2,6-dimethylquinolin-1-ium iodide
• IUPAC Traditional name: 1-ethyl-2,6-dimethylquinolin-1-ium iodide
• Synonyms: 2,6-DIMETHYLQUINOLINE IODOETHYLATE

Database IDs

• CAS Number: 606-93-9
• PubChem SID: 162094706
• PubChem CID: 200153

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -1.6331668
• LogD (pH = 7.4): -1.6331668
• Log P: -1.6331668
• Molar Refractivity: 61.015 cm^3
• Polarizability: 24.457233 Å^3
• Polar Surface Area: 3.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05208737

MP Biomedicals Rare Chemical collection