N-[3-(dimethyl-oxo-$l^{5}-azanyl)propyl]dodecanamide

• ChemBase ID: 1510
• Molecular Formular: C17H36N2O2
• Molecular Mass: 300.47994
• Monoisotopic Mass: 300.2776784
• SMILES: [N+]([O-])(CCCNC(=O)CCCCCCCCCCC)(C)C
• Canonical SMILES: CCCCCCCCCCCC(=O)NCCC[N+](C)(C)[O-]
• InChI: InChI=1S/C17H36N2O2/c1-4-5-6-7-8-9-10-11-12-14-17(20)18-15-13-16-19(2,3)21/h4-16H2,1-3H3,(H,18,20)
• InChIKey: JNGWKQJZIUZUPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethyl-oxo-$l^{5}-azanyl)propyl]dodecanamide
• IUPAC Traditional name: N-[3-(dimethyl-oxo-$l^{5}-azanyl)propyl]dodecanamide
• Synonyms: [3-(Dodecanoylamino)Propyl](Hydroxy)Dimethylammonium; 3-Dodecylamido-N,N′-dimethylpropyl amine oxide; 3-Lauramidopropyl-N,N-dimethylamine oxide; N-[3-(Dimethylamino)propyl]dodecanamide N-oxide; Dodecylamidopropyldimethylamine oxide; LAPAO

Database IDs

• CAS Number: 61792-31-2
• EC Number: 263-218-7
• MDL Number: MFCD12032073
• Beilstein Number: 2118734
• PubChem SID: 46506674; 160964968
• PubChem CID: 94599

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.853421
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8461347
• LogD (pH = 7.4): 2.8492296
• Log P: 2.8492706
• Molar Refractivity: 90.3279 cm^3
• Polarizability: 34.90407 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.24
• LOG S: -5.2
• Solubility (Water): 1.90e-03 g/l

PROPERTIES

Physical Property

• Flash Point: >100 °C; >212 °F
• Absorption Wavelength: λ: 260 nm Amax: ≤0.20; λ: 280 nm Amax: ≤0.15

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318
• GHS Precautionary statements: P280-P305 + P351 + P338

Product Information

• Purity: ≥95% (HPLC)
• Impurities: insoluble matter, passes filter test
• λ: 1 % (w/v) in H2O
• Empirical Formula (Hill Notation): C17H36N2O2

DETAILS

DrugBank - DB01736

Drug information: experimental