CAS 53213-83-5|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-[(1E)-3-[(2Z)-3-heptyl-2,3-dihydro-1,3-benzoxazol-2-ylidene]prop-1-en...

Molecular Formula

C₃₁H₄₁IN₂O₂

Molecular Mass

600.57391

Exact Mass

600.22127656

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

Canonic Smiles

CCCCCCC[n+]1c(/C=C/C=c/2\oc3c(n2CCCCCCC)cccc3)oc2c1cccc2.[I-]

Isomeric Smiles

CCCCCCC[n+]1c2ccccc2oc1/C=C/C=c\1/n(c2ccccc2o1)CCCCCCC.[I-]

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

5.323511

LogD (pH = 7.4)

5.323511

Log P

5.323511

Molar Refractivity

167.1251

Polarizability

57.511997

Polar Surface Area

29.49

Rotatable Bonds

Lipinski's Rule of Five

false

Commercial Catalog

Academic Data

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

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

Synonyms

3,3′-Diheptyloxacarbocyanine iodideDiOC7(3)

MDL Number

MFCD00274413

CAS Number

53213-83-5

PubChem CID

14150341

Safety Statements

53-22-36/37/39-45

GHS Pictograms

Respiratory sensitization, category 1

Germ cell mutagenicity, categories 1A,1B,2

Carcinogenicity, categories 1A,1B,2

Reproductive toxicity, categories 1A,1B,2

Specific Target Organ Toxicity – Single exposure, categories 1,2

Specific Target Organ Toxicity – Repeated exposure, categories 1,2

Aspiration Hazard, category 1

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

Eyeshields, Gloves, type P2 (EN 143) respirator cartridges

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

H315-H319-H335-H360

P201-P261-P305+P351+P338-P308+P313

Physical Property

λex 484 nm; λem 504 nm in methanol

λex 483 nm; λem 505 nm in phosphate buffer/SDS pH 7.0

DMSO: soluble

methanol: soluble

Product Information

≥98.0% (TLC)

C31H41IN2O2

for fluorescence

No Data Available

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Sigma Aldrich

37145

Other Notes
As a marker of functional vasculature in murine tumours1

No Data Available

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Commercial Catalog

Academic Data

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

IUPAC name

Synonyms

3,3′-Diheptyloxacarbocyanine iodideDiOC7(3)

MDL Number

CAS Number

PubChem CID

37145

Other Notes
As a marker of functional vasculature in murine tumours1