3-ethyl-2-[3-(3-ethyl-2,3-dihydro-1,3-benzoxazol-2-ylidene)prop-1-en-1-yl]-3H-1$l^{4},3-benzoxazol-1-ylium iodide

• ChemBase ID: 103619
• Molecular Formular: C21H21IN2O2
• Molecular Mass: 460.30811
• Monoisotopic Mass: 460.06477592
• SMILES: [I-].CCn1/c(=C/C=C/c2[o+]c3ccccc3n2CC)/oc2ccccc12
• Canonical SMILES: CCn1/c(=C/C=C/c2[o+]c3c(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]-3H-1$l^{4},3-benzoxazol-1-ylium iodide
• IUPAC Traditional name: 3-ethyl-2-[3-(3-ethyl-1,3-benzoxazol-2-ylidene)prop-1-en-1-yl]-1$l^{4},3-benzoxazol-1-ylium iodide
• Synonyms: DOC Iodide; 3-Ethyl-2-[3-(3-ethyl-2(3H)-benzoxazolylidene)-1-propenyl]benzoxazolium iodide; 3,3'-DIETHYLOXACARBO-CYANINE IODIDE

Database IDs

• CAS Number: 905-96-4
• EC Number: 212-996-6
• PubChem SID: 162102851
• PubChem CID: 6538326

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.0957
• LogD (pH = 7.4): 6.0957
• Log P: 6.0957
• Molar Refractivity: 121.8663 cm^3
• Polarizability: 39.042046 Å^3
• Polar Surface Area: 30.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C), Protect from light