{2-[(6-hexadecanoylnaphthalen-2-yl)(methyl)amino]ethyl}trimethylazanium chloride

• ChemBase ID: 158616
• Molecular Formular: C32H53ClN2O
• Molecular Mass: 517.22902
• Monoisotopic Mass: 516.38464201
• SMILES: CCCCCCCCCCCCCCCC(=O)c1ccc2cc(ccc2c1)N(C)CC[N+](C)(C)C.[Cl-]
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)c1ccc2c(c1)ccc(c2)N(CC[N+](C)(C)C)C.[Cl-]
• InChI: InChI=1S/C32H53N2O.ClH/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-32(35)30-21-20-29-27-31(23-22-28(29)26-30)33(2)24-25-34(3,4)5;/h20-23,26-27H,6-19,24-25H2,1-5H3;1H/q+1;/p-1
• InChIKey: HEANZWXEJRRYTD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(6-hexadecanoylnaphthalen-2-yl)(methyl)amino]ethyl}trimethylazanium chloride
• IUPAC Traditional name: {2-[(6-hexadecanoylnaphthalen-2-yl)(methyl)amino]ethyl}trimethylazanium chloride
• Synonyms: Ethanaminium; N,N,N-trimethyl-2-(methyl-(6-(1-oxohexadecyl)-2naphthalenyl) amino), chloride; Patman; 6-Hexadecanoyl-2-(((2-(trimethylammonium)ethyl)methyl) amino)naphthalene chloride

Database IDs

• CAS Number: 87393-54-2
• MDL Number: MFCD00467561
• PubChem SID: 162252752
• PubChem CID: 2762653

CALCULATED PROPERTIES

• Acid pKa: 17.080324
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.964641
• LogD (pH = 7.4): 4.96465
• Log P: 4.96465
• Molar Refractivity: 165.7122 cm^3
• Polarizability: 61.14735 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: solid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Empirical Formula (Hill Notation): C32H53ClN2O

DETAILS

Sigma Aldrich - H6535

Application
Polarity sensitive dye. Has been shown to conjugate with proteins in bilayer protein studies.