sodium 2-[1-(2-hydroxyethyl)-2-undecyl-4,5-dihydro-1H-1λ4,3-imidazol-1-yl]acetate

• ChemBase ID: 129532
• Molecular Formular: C18H34N2NaO3
• Molecular Mass: 349.46393
• Monoisotopic Mass: 349.24671224
• SMILES: CCCCCCCCCCCC1=NCC[N]1(CC(=O)[O-])CCO.[Na+]
• Canonical SMILES: CCCCCCCCCCCC1=NCC[N]1(CCO)CC(=O)[O-].[Na+]
• InChI: InChI=1S/C18H35N2O3.Na/c1-2-3-4-5-6-7-8-9-10-11-17-19-12-13-20(17,14-15-21)16-18(22)23;/h21H,2-16H2,1H3,(H,22,23);/q;+1/p-1
• InChIKey: SNQJGRGLKWHREQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-[1-(2-hydroxyethyl)-2-undecyl-4,5-dihydro-1H-1λ^4,3-imidazol-1-yl]acetate
• IUPAC Traditional name: sodium 2-[1-(2-hydroxyethyl)-2-undecyl-4,5-dihydro-1λ^4,3-imidazol-1-yl]acetate
• Synonyms: Sodium lauroamphocetate; Lauroamphoacetate; Sodium lauramphoacetate; Sodium lauromphoacetate; Sodium lauraamphoacetate; Sodium lauroamphoacetate; Lauroamphoglycinate; Sodium lauroamphoacetate

Database IDs

• CAS Number: 156028-14-7
• PubChem SID: 162223824
• PubChem CID: 71308272
• Wikipedia Title: Sodium_lauroamphoacetate

CALCULATED PROPERTIES

• Acid pKa: 2.2139087
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.786447
• LogD (pH = 7.4): -2.7862787
• Log P: -2.7862778
• Molar Refractivity: 114.8056 cm^3
• Polarizability: 36.36725 Å^3
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true