acetic acid; hexadecan-1-amine

• ChemBase ID: 110810
• Molecular Formular: C18H39NO2
• Molecular Mass: 301.50776
• Monoisotopic Mass: 301.29807949
• SMILES: CC(=O)O.CCCCCCCCCCCCCCCCN
• Canonical SMILES: CC(=O)O.CCCCCCCCCCCCCCCCN
• InChI: InChI=1S/C16H35N.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;1-2(3)4/h2-17H2,1H3;1H3,(H,3,4)
• InChIKey: ANRCSZILOHNONR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: acetic acid; hexadecan-1-amine
• IUPAC Traditional name: N-hexadecylamine; acetic acid
• Synonyms: HEXADECYLAMINE ACETATE

Database IDs

• PubChem SID: 162106432
• PubChem CID: 12271581

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.009276
• LogD (pH = 7.4): 3.4290524
• Log P: 6.033264
• Molar Refractivity: 79.0044 cm^3
• Polarizability: 31.812483 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05216442

MP Biomedicals Rare Chemical collection