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

• ChemBase ID: 104919
• Molecular Formular: C29H37IN2O2
• Molecular Mass: 572.52075
• Monoisotopic Mass: 572.18997643
• SMILES: [I-].CCCCCCn1/c(=C/C=C/c2[n+](CCCCCC)c3c(o2)cccc3)/oc2c1cccc2
• Canonical SMILES: CCCCCC[n+]1c(/C=C/C=c/2\oc3c(n2CCCCCC)cccc3)oc2c1cccc2.[I-]
• InChI: InChI=1S/C29H37N2O2.HI/c1-3-5-7-13-22-30-24-16-9-11-18-26(24)32-28(30)20-15-21-29-31(23-14-8-6-4-2)25-17-10-12-19-27(25)33-29;/h9-12,15-21H,3-8,13-14,22-23H2,1-2H3;1H/q+1;/p-1
• InChIKey: XVLXYDXJEKLXHN-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hexyl-2-[3-(3-hexyl-2,3-dihydro-1,3-benzoxazol-2-ylidene)prop-1-en-1-yl]-1,3-benzoxazol-3-ium iodide
• IUPAC Traditional name: 3-hexyl-2-[3-(3-hexyl-1,3-benzoxazol-2-ylidene)prop-1-en-1-yl]-1,3-benzoxazol-3-ium iodide
• Synonyms: 3-hexyl-2-[3-(3-hexyl-2(3H)benzoxazolylidene)-1-propenyl]benzoxazolium iodide; 3,3′-Dihexyloxacarbocyanine iodide; 3,3'-DIHEXYLOXACARBOCYANINE IODIDE

Database IDs

• CAS Number: 53213-82-4
• MDL Number: MFCD00011954
• Beilstein Number: 9312562
• PubChem SID: 162091812; 24859130
• PubChem CID: 5702702

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.434374
• LogD (pH = 7.4): 4.434374
• Log P: 4.434374
• Molar Refractivity: 157.9231 cm^3
• Polarizability: 53.81886 Å^3
• Polar Surface Area: 29.49 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 219-221 °C(lit.); 219-221°C
• Absorption Wavelength: λmax 485 nm
• Fluorescence: λex 485 nm; λem 501 nm in methanol

Safety Information

• Storage Condition: Room Temperature (15-30°C), Protect from light
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; R:36/37/38
• Safety Statements: 26-36; S:20-25-26-37/39
• 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%
• Empirical Formula (Hill Notation): C29H37IN2O2

DETAILS

Sigma Aldrich - 318426

Packaging
1 g in glass bottle
250 mg in glass bottle