tetramethylazanium 11-aminoundecanoate

• ChemBase ID: 154002
• Molecular Formular: C15H34N2O2
• Molecular Mass: 274.44266
• Monoisotopic Mass: 274.26202834
• SMILES: C[N+](C)(C)C.C(CCCCCN)CCCCC(=O)[O-]
• Canonical SMILES: C[N+](C)(C)C.NCCCCCCCCCCC(=O)[O-]
• InChI: InChI=1S/C11H23NO2.C4H12N/c12-10-8-6-4-2-1-3-5-7-9-11(13)14;1-5(2,3)4/h1-10,12H2,(H,13,14);1-4H3/q;+1/p-1
• InChIKey: VREIIGDEUQSHDP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: tetramethylazanium 11-aminoundecanoate
• IUPAC Traditional name: tetramethylammonium 11-aminoundecanoate
• Synonyms: Tetramethylammonium 11-aminoundecanoate; 11-Aminoundecanoic acid tetramethylammonium salt; 11-氨基十一酸 四甲铵盐

Database IDs

• CAS Number: 947601-83-4
• MDL Number: MFCD08702656
• PubChem SID: 162248141; 24867601
• PubChem CID: 16212873

CALCULATED PROPERTIES

• Acid pKa: 4.6520185
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.18050034
• LogD (pH = 7.4): 0.2265304
• Log P: 0.22594628
• Molar Refractivity: 68.5019 cm^3
• Polarizability: 22.91521 Å^3
• Polar Surface Area: 66.15 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (NT)
• Empirical Formula (Hill Notation): C15H34N2O2