naphthalen-2-yl 2-(trimethylazaniumyl)ethyl carbonate iodide

• ChemBase ID: 131771
• Molecular Formular: C16H20INO3
• Molecular Mass: 401.23937
• Monoisotopic Mass: 401.04879151
• SMILES: C[N+](C)(C)CCOC(=O)Oc1ccc2ccccc2c1.[I-]
• Canonical SMILES: O=C(Oc1ccc2c(c1)cccc2)OCC[N+](C)(C)C.[I-]
• InChI: InChI=1S/C16H20NO3.HI/c1-17(2,3)10-11-19-16(18)20-15-9-8-13-6-4-5-7-14(13)12-15;/h4-9,12H,10-11H2,1-3H3;1H/q+1;/p-1
• InChIKey: MJOPOXYNSSGQHL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: naphthalen-2-yl 2-(trimethylazaniumyl)ethyl carbonate iodide
• IUPAC Traditional name: naphthalen-2-yl 2-(trimethylammonio)ethyl carbonate iodide
• Synonyms: β-Carbonaphthoxycholine iodide

Database IDs

• CAS Number: 63175-14-4
• MDL Number: MFCD00050257
• PubChem SID: 24892932; 162226048
• PubChem CID: 43835003

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.9544174
• LogD (pH = 7.4): -0.9544174
• Log P: -0.9544174
• Molar Refractivity: 89.1969 cm^3
• Polarizability: 31.788677 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3

DETAILS

Sigma Aldrich - C7125

Substrates
A cholinesterase substrate