(5-methoxy-5-oxopentyl)trimethylazanium chloride

• ChemBase ID: 82188
• Molecular Formular: C9H20ClNO2
• Molecular Mass: 209.7136
• Monoisotopic Mass: 209.11825657
• SMILES: [N+](CCCCC(=O)OC)(C)(C)C.[Cl-]
• Canonical SMILES: COC(=O)CCCC[N+](C)(C)C.[Cl-]
• InChI: InChI=1S/C9H20NO2.ClH/c1-10(2,3)8-6-5-7-9(11)12-4;/h5-8H2,1-4H3;1H/q+1;/p-1
• InChIKey: MRWJMLKZQXCKNE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-methoxy-5-oxopentyl)trimethylazanium chloride
• IUPAC Traditional name: (5-methoxy-5-oxopentyl)trimethylazanium chloride
• Synonyms: 5-methoxy-N,N,N-trimethyl-5-oxopentan-1-aminium chloride

Database IDs

• MDL Number: MFCD01570275
• PubChem SID: 162069307
• PubChem CID: 2778207

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -3.3780472
• LogD (pH = 7.4): -3.3780472
• Log P: -3.3780472
• Molar Refractivity: 60.8108 cm^3
• Polarizability: 19.536444 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true