nitrosobis(3,5,5-trimethylhexyl)amine

• ChemBase ID: 175452
• Molecular Formular: C18H38N2O
• Molecular Mass: 298.50712
• Monoisotopic Mass: 298.29841385
• SMILES: C(CC(CCN(CCC(CC(C)(C)C)C)N=O)C)(C)(C)C
• Canonical SMILES: CC(CC(C)(C)C)CCN(N=O)CCC(CC(C)(C)C)C
• InChI: InChI=1S/C18H38N2O/c1-15(13-17(3,4)5)9-11-20(19-21)12-10-16(2)14-18(6,7)8/h15-16H,9-14H2,1-8H3
• InChIKey: JAXCREYHJGJFGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: nitrosobis(3,5,5-trimethylhexyl)amine
• IUPAC Traditional name: nitrosobis(3,5,5-trimethylhexyl)amine
• Synonyms: 3,5,5-trimethyl-N-nitroso-N-(3,5,5-trimethylhexyl)-1-hexanamine; Bis(3,5,5-trimethylhexyl)-N-nitrosoamine; N-Nitroso-N,N-di(3,5,5-trimethylhexyl)amine

Database IDs

• CAS Number: 1207995-62-7
• PubChem SID: 164231362
• PubChem CID: 71751127

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.2123704
• LogD (pH = 7.4): 6.212851
• Log P: 6.2128572
• Molar Refractivity: 93.3463 cm^3
• Polarizability: 36.36673 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Clear Pale Yellow Oil

Safety Information

• Storage Condition: Amber Vial, -20°C Freezer

DETAILS

Toronto Research Chemicals - N525800

A novel NO-donor of the N-nitrosoamines series. It was suitable for the preparation of N-nitrosoamines and their analogs.