3-ethyl-2-[5-(3-ethyl-2H-1,3-benzoxazol-2-ylidene)penta-1,3-dien-1-yl]-1,3-benzoxazol-3-ium iodide

• ChemBase ID: 103620
• Molecular Formular: C23H23IN2O2
• Molecular Mass: 486.34539
• Monoisotopic Mass: 486.08042599
• SMILES: [I-].CCn1/c(=C/C=C/C=C/c2oc3ccccc3[n+]2CC)/oc2ccccc12
• Canonical SMILES: CC[n+]1c(/C=C/C=C/C=c/2\oc3c(n2CC)cccc3)oc2c1cccc2.[I-]
• InChI: InChI=1S/C23H23N2O2.HI/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23;/h5-17H,3-4H2,1-2H3;1H/q+1;/p-1
• InChIKey: CLDZYSUDOQXJOU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-2-[5-(3-ethyl-2H-1,3-benzoxazol-2-ylidene)penta-1,3-dien-1-yl]-1,3-benzoxazol-3-ium iodide
• IUPAC Traditional name: C5-oxacyanine cation iodide
• Synonyms: DODC Iodide; 3-Ethyl-2-[5-(3-ethyl-2-benzoxazolinylidene)-1,3-pentadienyl]benzoxazolium iodide; 3,3'-DIETHYLOXADICARBO-CYANINE IODIDE

Database IDs

• CAS Number: 14806-50-9
• EC Number: 238-873-7
• PubChem SID: 162091345
• PubChem CID: 5702692

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• Molar Refractivity: 152.6982 cm^3
• Polar Surface Area: 42.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Risk Statements: R:22
• Safety Statements: S:36/37/39