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

• ChemBase ID: 136936
• Molecular Formular: C23H25IN2O2
• Molecular Mass: 488.36127
• Monoisotopic Mass: 488.09607605
• SMILES: CCC[n+]1c2ccccc2oc1/C=C/C=c\1/n(c2ccccc2o1)CCC.[I-]
• Canonical SMILES: CCCn1/c(=C/C=C/c2oc3c([n+]2CCC)cccc3)/oc2c1cccc2.[I-]
• InChI: InChI=1S/C23H25N2O2.HI/c1-3-16-24-18-10-5-7-12-20(18)26-22(24)14-9-15-23-25(17-4-2)19-11-6-8-13-21(19)27-23;/h5-15H,3-4,16-17H2,1-2H3;1H/q+1;/p-1
• InChIKey: LWWWYHFXRJVZBL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-propyl-2-[3-(3-propyl-2,3-dihydro-1,3-benzoxazol-2-ylidene)prop-1-en-1-yl]-1,3-benzoxazol-3-ium iodide
• IUPAC Traditional name: 3-propyl-2-[3-(3-propyl-1,3-benzoxazol-2-ylidene)prop-1-en-1-yl]-1,3-benzoxazol-3-ium iodide
• Synonyms: 3-Propyl-2-[3-[3-propyl-2(3H)-benzoxazolylidene]-1-propenyl]benzoxazolium iodide; DiOC3(3); 3,3′-Dipropyloxacarbocyanine iodide

Database IDs

• CAS Number: 53213-79-9
• MDL Number: MFCD00013339
• PubChem SID: 162231203; 24867258
• PubChem CID: 14150338

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7669618
• LogD (pH = 7.4): 1.7669618
• Log P: 1.7669618
• Molar Refractivity: 130.3171 cm^3
• Polarizability: 42.74039 Å^3
• Polar Surface Area: 29.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: soluble; methanol: soluble
• Melting Point: 283 °C (dec.)(lit.)
• Absorption Wavelength: λmax 482 nm
• Fluorescence: λex 446 nm; λem 515 nm in phosphate buffer/SDS pH 7.0

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): C23H25IN2O2