[(1,1-2H2)dodecyl](2H3)methylnitrosoamine

• ChemBase ID: 175484
• Molecular Formular: C13H28N2O
• Molecular Mass: 228.37422
• Monoisotopic Mass: 228.22016353
• SMILES: N(CCCCCCCCCCCC)(C)N=O
• Canonical SMILES: CCCCCCCCCCCCN(N=O)C
• InChI: InChI=1S/C13H28N2O/c1-3-4-5-6-7-8-9-10-11-12-13-15(2)14-16/h3-13H2,1-2H3
• InChIKey: QPUKANZXOGADOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1,1-^2H₂)dodecyl](^2H₃)methylnitrosoamine
• IUPAC Traditional name: (1,1-^2H₂)dodecyl(^2H₃)methylnitrosoamine
• Synonyms: N-Methyl-N-nitroso-1-dodecanamine-d5; MDNA-d5; Methyldodecylnitrosamine-d5; N-Methyl-N-dodecylnitrosamine-d5; N-Nitrosomethyldodecylamine-d5; Nitrosomethyldodecylamine-d5; N-Nitroso-N-methyl-N-dodecylamine-d5

Database IDs

• PubChem SID: 164231394
• PubChem CID: 71751136

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.9184365
• LogD (pH = 7.4): 4.919054
• Log P: 4.919062
• Molar Refractivity: 70.7321 cm^3
• Polarizability: 27.143711 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Pale Brown Oil

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - N529937

Labelled N-Nitroso-N-methyl-N-dodecylamine (N529935). N-Nitroso-N-methyl-N-dodecylamine is a nitroso compound with carcinogenic potency.

REFERENCES

• Singer, S., et al.: J. Med. Chem., 28, 1088 (1985)
• Gonzalez-Mancebo, S., et al.: Mutat. Res., 558, 45 (1985)
• Luan, F., et al.: Chem. Res. Toxicol., 18, 198 (1985)