3-methyl-2-[7-(octadecyloxy)-2-oxo-2H-chromen-3-yl]-1,3-benzothiazol-3-ium methyl sulfate

• ChemBase ID: 156249
• Molecular Formular: C36H51NO7S2
• Molecular Mass: 673.92264
• Monoisotopic Mass: 673.31069498
• SMILES: CCCCCCCCCCCCCCCCCCOc1ccc2cc(c(=O)oc2c1)c1[n+](c2ccccc2s1)C.COS(=O)(=O)[O-]
• Canonical SMILES: COS(=O)(=O)[O-].CCCCCCCCCCCCCCCCCCOc1ccc2c(c1)oc(=O)c(c2)c1sc2c([n+]1C)cccc2
• InChI: InChI=1S/C35H48NO3S.CH4O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-38-29-24-23-28-26-30(35(37)39-32(28)27-29)34-36(2)31-21-18-19-22-33(31)40-34;1-5-6(2,3)4/h18-19,21-24,26-27H,3-17,20,25H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
• InChIKey: OOYLMAWZPUQSIY-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-[7-(octadecyloxy)-2-oxo-2H-chromen-3-yl]-1,3-benzothiazol-3-ium methyl sulfate
• IUPAC Traditional name: 3-methyl-2-[7-(octadecyloxy)-2-oxochromen-3-yl]-1,3-benzothiazol-3-ium methyl sulfate(1-)
• Synonyms: 3-(3-Methyl-2-benzothiazolylio)-7-octadecyloxycoumarin methosulfate; 3-Methyl-2-[7-octadecyloxy-3-coumarinyl]benzothiazolium methosulfate

Database IDs

• CAS Number: 401947-51-1
• MDL Number: MFCD01863089
• PubChem SID: 24885645; 162250387
• PubChem CID: 16218369

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.970726
• LogD (pH = 7.4): 6.970726
• Log P: 6.970726
• Molar Refractivity: 177.2578 cm^3
• Polarizability: 66.55931 Å^3
• Polar Surface Area: 39.41 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: alcohols: soluble; DMF: soluble; DMSO: soluble
• Melting Point: 176 °C(lit.)
• Fluorescence: λex 390 nm; λem 484 nm in DMSO

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (TLC)
• Grade: for fluorescence
• Empirical Formula (Hill Notation): C36H51NO7S2

DETAILS

Sigma Aldrich - 68163

Application
Fluorescent cationic lipophilic probe with solvent dependent spectra