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

• ChemBase ID: 132586
• Molecular Formular: C31H41IN2O2
• Molecular Mass: 600.57391
• Monoisotopic Mass: 600.22127656
• SMILES: CCCCCCC[n+]1c2ccccc2oc1/C=C/C=c\1/n(c2ccccc2o1)CCCCCCC.[I-]
• Canonical SMILES: CCCCCCC[n+]1c(/C=C/C=c/2\oc3c(n2CCCCCCC)cccc3)oc2c1cccc2.[I-]
• InChI: InChI=1S/C31H41N2O2.HI/c1-3-5-7-9-15-24-32-26-18-11-13-20-28(26)34-30(32)22-17-23-31-33(25-16-10-8-6-4-2)27-19-12-14-21-29(27)35-31;/h11-14,17-23H,3-10,15-16,24-25H2,1-2H3;1H/q+1;/p-1
• InChIKey: ANJZLSIIEGUCQL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-heptyl-2-[(1E)-3-[(2Z)-3-heptyl-2,3-dihydro-1,3-benzoxazol-2-ylidene]prop-1-en-1-yl]-1,3-benzoxazol-3-ium iodide; 3-heptyl-2-[3-(3-heptyl-2,3-dihydro-1,3-benzoxazol-2-ylidene)prop-1-en-1-yl]-1,3-benzoxazol-3-ium iodide
• IUPAC Traditional name: 3-heptyl-2-[(1E)-3-[(2Z)-3-heptyl-1,3-benzoxazol-2-ylidene]prop-1-en-1-yl]-1,3-benzoxazol-3-ium iodide; 3-heptyl-2-[3-(3-heptyl-1,3-benzoxazol-2-ylidene)prop-1-en-1-yl]-1,3-benzoxazol-3-ium iodide
• Synonyms: DiOC7(3); 3,3′-Diheptyloxacarbocyanine iodide

Database IDs

• CAS Number: 53213-83-5
• MDL Number: MFCD00274413
• PubChem SID: 24893311; 24863108; 162226863
• PubChem CID: 14150341

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.323511
• LogD (pH = 7.4): 5.323511
• Log P: 5.323511
• Molar Refractivity: 167.1251 cm^3
• Polarizability: 57.511997 Å^3
• Polar Surface Area: 29.49 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: soluble; methanol: soluble
• Fluorescence: λex 483 nm; λem 505 nm in phosphate buffer/SDS pH 7.0; λex 484 nm; λem 504 nm in methanol

Safety Information

• 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, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges; Eyeshields, Gloves, type P2 (EN 143) respirator cartridges

Product Information

• Purity: ≥98.0% (TLC)
• Grade: for fluorescence
• Empirical Formula (Hill Notation): C31H41IN2O2

DETAILS

Sigma Aldrich - 37145

Other Notes
As a marker of functional vasculature in murine tumours1