4-{2-[4-(dimethylamino)phenyl]ethenyl}-1-octadecylpyridin-1-ium perchlorate

• ChemBase ID: 156634
• Molecular Formular: C33H53ClN2O4
• Molecular Mass: 577.23792
• Monoisotopic Mass: 576.36938587
• SMILES: CCCCCCCCCCCCCCCCCC[n+]1ccc(cc1)/C=C/c1ccc(cc1)N(C)C.[O-][Cl](=O)(=O)=O
• Canonical SMILES: [O-][Cl](=O)(=O)=O.CCCCCCCCCCCCCCCCCC[n+]1ccc(cc1)/C=C/c1ccc(cc1)N(C)C
• InChI: InChI=1S/C33H53N2.ClHO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28-35-29-26-32(27-30-35)21-20-31-22-24-33(25-23-31)34(2)3;2-1(3,4)5/h20-27,29-30H,4-19,28H2,1-3H3;(H,2,3,4,5)/q+1;/p-1
• InChIKey: YGRGPQOQSMKNBH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[4-(dimethylamino)phenyl]ethenyl}-1-octadecylpyridin-1-ium perchlorate
• IUPAC Traditional name: 4-{2-[4-(dimethylamino)phenyl]ethenyl}-1-octadecylpyridin-1-ium perchlorate
• Synonyms: N-Octadecyl-4-(4-dimethylaminostyryl)pyridinium perchlorate; 4-(4-Dimethylaminostyryl)-1-octadecylpyridinium perchlorate

Database IDs

• MDL Number: MFCD00674515
• PubChem SID: 162250771
• PubChem CID: 21107432

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.7282
• LogD (pH = 7.4): 6.8068495
• Log P: 6.80795
• Molar Refractivity: 158.2275 cm^3
• Polarizability: 60.912056 Å^3
• Polar Surface Area: 7.12 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: soluble; methanol: soluble
• Fluorescence: λex 359 nm; λem 596 nm in methanol

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): C33H53ClN2O4