4-{2-[4-(dipentadecylamino)phenyl]ethenyl}-1-methylpyridin-1-ium iodide

• ChemBase ID: 156624
• Molecular Formular: C44H75IN2
• Molecular Mass: 758.98417
• Monoisotopic Mass: 758.49749841
• SMILES: CCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCC)c1ccc(cc1)/C=C/c1cc[n+](cc1)C.[I-]
• Canonical SMILES: CCCCCCCCCCCCCCCN(c1ccc(cc1)/C=C/c1cc[n+](cc1)C)CCCCCCCCCCCCCCC.[I-]
• InChI: InChI=1S/C44H75N2.HI/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-38-46(39-29-27-25-23-21-19-17-15-13-11-9-7-5-2)44-34-32-42(33-35-44)30-31-43-36-40-45(3)41-37-43;/h30-37,40-41H,4-29,38-39H2,1-3H3;1H/q+1;/p-1
• InChIKey: YYQQHLLFALUWOM-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[4-(dipentadecylamino)phenyl]ethenyl}-1-methylpyridin-1-ium iodide
• IUPAC Traditional name: 4-{2-[4-(dipentadecylamino)phenyl]ethenyl}-1-methylpyridin-1-ium iodide
• Synonyms: Di-15-ASP; 4-(4-Dipentadecylaminostyryl)-1-methylpyridinium iodide

Database IDs

• CAS Number: 135288-72-1
• MDL Number: MFCD00151818
• PubChem SID: 162250761; 24866651
• PubChem CID: 6450114

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 11.113838
• LogD (pH = 7.4): 11.673559
• Log P: 11.688398
• Molar Refractivity: 208.9091 cm^3
• Polarizability: 81.22992 Å^3
• Polar Surface Area: 7.12 Å^2
• Rotatable Bonds: 31
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: soluble; H2O: soluble
• Fluorescence: λex 470 nm; λem 636 nm in 0.9% NaCl

Safety Information

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

Product Information

• Purity: ≥98.0% (TLC)
• Grade: for fluorescence
• Empirical Formula (Hill Notation): C44H75IN2

DETAILS

Sigma Aldrich - 42564

Other Notes
Labeling of lipoproteins for studies of cellular binding1