2-{2-[4-(dimethylamino)phenyl]ethenyl}-3-octadecyl-1,3-benzothiazol-3-ium perchlorate

• ChemBase ID: 156735
• Molecular Formular: C35H53ClN2O4S
• Molecular Mass: 633.32432
• Monoisotopic Mass: 632.34145687
• SMILES: CCCCCCCCCCCCCCCCCC[n+]1c2ccccc2sc1/C=C/c1ccc(cc1)N(C)C.[O-][Cl](=O)(=O)=O
• Canonical SMILES: [O-][Cl](=O)(=O)=O.CCCCCCCCCCCCCCCCCC[n+]1c(/C=C/c2ccc(cc2)N(C)C)sc2c1cccc2
• InChI: InChI=1S/C35H53N2S.ClHO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-30-37-33-22-19-20-23-34(33)38-35(37)29-26-31-24-27-32(28-25-31)36(2)3;2-1(3,4)5/h19-20,22-29H,4-18,21,30H2,1-3H3;(H,2,3,4,5)/q+1;/p-1
• InChIKey: NJXHPRZTRZNIGI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[4-(dimethylamino)phenyl]ethenyl}-3-octadecyl-1,3-benzothiazol-3-ium perchlorate
• IUPAC Traditional name: 2-{2-[4-(dimethylamino)phenyl]ethenyl}-3-octadecyl-1,3-benzothiazol-3-ium perchlorate
• Synonyms: N-Octadecyl-2-[4-(dimethylamino)styryl]benzothiazolium perchlorate; 2-[4-(Dimethylamino)styryl]-3-octadecylbenzothiazolium perchlorate

Database IDs

• MDL Number: MFCD01863015
• PubChem SID: 162250872; 24864577
• PubChem CID: 16212525

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.8830705
• LogD (pH = 7.4): 7.945041
• Log P: 7.9458914
• Molar Refractivity: 180.6602 cm^3
• Polarizability: 67.127075 Å^3
• Polar Surface Area: 7.12 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: soluble
• Fluorescence: λex 376 nm; λem 603 nm in phosphate buffer/SDS pH 7.0

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): C35H53ClN2O4S