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

• ChemBase ID: 153349
• Molecular Formular: C27H33IN2O2
• Molecular Mass: 544.46759
• Monoisotopic Mass: 544.15867631
• SMILES: CCCCC[n+]1c2ccccc2oc1/C=C/C=c\1/n(c2ccccc2o1)CCCCC.[I-]
• Canonical SMILES: CCCCC[n+]1c(/C=C/C=c/2\oc3c(n2CCCCC)cccc3)oc2c1cccc2.[I-]
• InChI: InChI=1S/C27H33N2O2.HI/c1-3-5-11-20-28-22-14-7-9-16-24(22)30-26(28)18-13-19-27-29(21-12-6-4-2)23-15-8-10-17-25(23)31-27;/h7-10,13-19H,3-6,11-12,20-21H2,1-2H3;1H/q+1;/p-1
• InChIKey: CDLMLYASVIQVPH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-pentyl-2-[3-(3-pentyl-2,3-dihydro-1,3-benzoxazol-2-ylidene)prop-1-en-1-yl]-1,3-benzoxazol-3-ium iodide
• IUPAC Traditional name: 3-pentyl-2-[3-(3-pentyl-1,3-benzoxazol-2-ylidene)prop-1-en-1-yl]-1,3-benzoxazol-3-ium iodide
• Synonyms: DiOC5(3); 3,3′-Dipentyloxacarbocyanine iodide

Database IDs

• CAS Number: 53213-81-3
• MDL Number: MFCD00274416
• PubChem SID: 24893480; 162247488
• PubChem CID: 5745347

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5452366
• LogD (pH = 7.4): 3.5452366
• Log P: 3.5452366
• Molar Refractivity: 148.7211 cm^3
• Polarizability: 50.125854 Å^3
• Polar Surface Area: 29.49 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: DM5285250
• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 61-36/37/38
• Safety Statements: 53-22-36/37/39-45
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H319-H335-H360
• GHS Precautionary statements: P201-P261-P305 + P351 + P338-P308 + P313
• Personal Protective Equipment: Eyeshields, Gloves, type P2 (EN 143) respirator cartridges

Product Information

• Purity: ≥95%
• Empirical Formula (Hill Notation): C27H33IN2O2

DETAILS

Sigma Aldrich - D1554

Application
Probe for measuring membrane potential and localization of endoplasmic reticulum