3-ethyl-2-[7-(3-ethyl-2,3-dihydro-1,3-benzoxazol-2-ylidene)hepta-1,3,5-trien-1-yl]-1,3-benzoxazol-3-ium iodide

• ChemBase ID: 156535
• Molecular Formular: C25H25IN2O2
• Molecular Mass: 512.38267
• Monoisotopic Mass: 512.09607605
• SMILES: CC[n+]1c2ccccc2oc1/C=C/C=C/C=C/C=c\1/n(c2ccccc2o1)CC.[I-]
• Canonical SMILES: CC[n+]1c(/C=C/C=C/C=C/C=c/2\oc3c(n2CC)cccc3)oc2c1cccc2.[I-]
• InChI: InChI=1S/C25H25N2O2.HI/c1-3-26-20-14-10-12-16-22(20)28-24(26)18-8-6-5-7-9-19-25-27(4-2)21-15-11-13-17-23(21)29-25;/h5-19H,3-4H2,1-2H3;1H/q+1;/p-1
• InChIKey: UZLDSPSTABQEQP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-2-[7-(3-ethyl-2,3-dihydro-1,3-benzoxazol-2-ylidene)hepta-1,3,5-trien-1-yl]-1,3-benzoxazol-3-ium iodide
• IUPAC Traditional name: C7-oxacyanine cation iodide
• Synonyms: DOTCI; 3,3′-Diethyloxatricarbocyanine iodide

Database IDs

• CAS Number: 15185-43-0
• EC Number: 239-237-1
• MDL Number: MFCD00041992
• Beilstein Number: 4119329
• PubChem SID: 24859444; 162250672
• PubChem CID: 5702695

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7763485
• LogD (pH = 7.4): 1.7763485
• Log P: 1.7763485
• Molar Refractivity: 141.9063 cm^3
• Polarizability: 45.96528 Å^3
• Polar Surface Area: 29.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

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% (AT)
• Grade: for fluorescence
• Empirical Formula (Hill Notation): C25H25IN2O2