3-ethyl-2-[3-(3-ethyl-2,3-dihydro-1,3-benzoxazol-2-ylidene)prop-1-en-1-yl]-1,3-benzoxazol-3-ium iodide

• ChemBase ID: 145498
• Molecular Formular: C21H21IN2O2
• Molecular Mass: 460.30811
• Monoisotopic Mass: 460.06477592
• SMILES: CC[n+]1c2ccccc2oc1/C=C/C=c\1/n(c2ccccc2o1)CC.[I-]
• Canonical SMILES: CC[n+]1c(/C=C/C=c/2\oc3c(n2CC)cccc3)oc2c1cccc2.[I-]
• InChI: InChI=1S/C21H21N2O2.HI/c1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21;/h5-15H,3-4H2,1-2H3;1H/q+1;/p-1
• InChIKey: FIZZUEJIOKEFFZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-2-[3-(3-ethyl-2,3-dihydro-1,3-benzoxazol-2-ylidene)prop-1-en-1-yl]-1,3-benzoxazol-3-ium iodide
• IUPAC Traditional name: 3,3'-diethyloxacarbocyanine iodide
• Synonyms: DiOC2(3); 3-Ethyl-2-[3-(3-ethyl-2(3H)-benzoxazolylidene)-1-propenyl]benzoxazolium iodide; DOC Iodide; 3,3′-Diethyloxacarbocyanine iodide; 3-乙基-2-[3-(3-乙基-2(3H)-苯并噁唑亚基)-1-丙烯基]苯并噁唑鎓碘化物; DOC 碘化物; 3,3′-二乙基氧杂羰花青碘

Database IDs

• CAS Number: 905-96-4
• EC Number: 212-996-6
• MDL Number: MFCD00011952
• PubChem SID: 24859276; 162239703; 24862884
• PubChem CID: 6538326

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7219171
• LogD (pH = 7.4): 0.7219171
• Log P: 0.7219171
• Molar Refractivity: 121.2691 cm^3
• Polarizability: 39.04811 Å^3
• Polar Surface Area: 29.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: soluble; methanol: soluble
• Melting Point: 278 °C (dec.)(lit.)
• Absorption Wavelength: λmax 483 nm
• Fluorescence: λex 444 nm; λem 512 nm in phosphate buffer/SDS pH 8.0

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); 98%
• Grade: for fluorescence
• Empirical Formula (Hill Notation): C21H21IN2O2

DETAILS

Sigma Aldrich - 320684

Packaging
1 g in glass bottle