N,N,N-tris(2H3)methylanilinium iodide

• ChemBase ID: 179243
• Molecular Formular: C9H14IN
• Molecular Mass: 263.11863
• Monoisotopic Mass: 263.01709745
• SMILES: c1ccccc1[N+](C)(C)C.[I-]
• Canonical SMILES: C[N+](c1ccccc1)(C)C.[I-]
• InChI: InChI=1S/C9H14N.HI/c1-10(2,3)9-7-5-4-6-8-9;/h4-8H,1-3H3;1H/q+1;/p-1
• InChIKey: KKLAORVGAKUOPZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N,N-tris(^2H₃)methylanilinium iodide
• IUPAC Traditional name: N,N,N-tris(^2H₃)methylanilinium iodide
• Synonyms: Trimethylanilinium-d9 Iodide; Phenyltrimethylammonium-d9 Iodide; N,N,N-Trimethylanilinium-d9 Iodide; Trimethylphenylammonium-d9 Iodide

Database IDs

• CAS Number: 88278-22-2
• PubChem SID: 164235153
• PubChem CID: 46783198

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -1.96705
• LogD (pH = 7.4): -1.96705
• Log P: -1.96705
• Molar Refractivity: 55.6793 cm^3
• Polarizability: 17.335497 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

REFERENCES

• Dorweiler, J., et al.: Biochem., 42, 14653 (2003)