3,3'-Dipentyloxacarbocyanine
Basic information
- CAS
60031-82-5- Standard SMILES
CCCCCN1/C(=C/C=C/c2oc3ccccc3[n+]2CCCCC)Oc2ccccc21- InChIKey
ZLQJJALHJYCWSH-UHFFFAOYSA-N- Molecular formula
- C27H33N2O2+
- Average molar mass
- 417.6 g/mol
- Monoisotopic mass
- 417.2542033
Overview
3,3'-dipentyloxacarbocyanine is the cationic form of a C3 cyanine dye having 3-pentyl-1,3-benzoxazol-2(3H)-yl units at each end. A fluorescent compound that preferentially stains chronic myelogenic leukemia cells. It has a role as a fluorochrome. It is a cyanine dye and a benzoxazolium ion.
Names & identifiers
- Preferred name
- 3,3'-Dipentyloxacarbocyanine
- IUPAC
- (2Z)-3-pentyl-2-[(E)-3-(3-pentyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole
Names & synonyms
3,3'-Dipentyloxacarbocyanine3,3'-dipentyl-2,2'-oxacarbocyanineV09PG9N4HQ60031-82-5Dioc(5)(3)CHEBI:86288DiOC5(3)3-Pentyl-2-(3-(3-pentyl-2(3H)-benzoxazolylidene)-1-propenyl)benzoxazoliumRefChem:90706UNII-V09PG9N4HQAKOS000814030(2Z)-3-pentyl-2-[(E)-3-(3-pentyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole
Show more names
Q271590553-PENTYL-2-(3-(3-PENTYL-2(3H)-BENZOXAZOLYLIDENE)-1-PROPEN-1-YL)BENZOXAZOLIUMBENZOXAZOLIUM, 3-PENTYL-2-(3-(3-PENTYL-2(3H)-BENZOXAZOLYLIDENE)-1-PROPEN-1-YL)-3-pentyl-2-[3-(3-pentyl-1,3-benzoxazol-2(3H)-ylidene)prop-1-en-1-yl]-1,3-benzoxazol-3-ium
Database identifiers
- CAS
60031-82-5- PubChem CID
- 5486728
- ChEBI
CHEBI:86288- UNII
- V09PG9N4HQ
Properties
Computed structural properties
- XLogP
- 8
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 10
- Heavy atoms
- 31
- Formal charge
- 1
- Complexity
- 554
Chemistry & industry
Pharmacology
MeSH Pharmacological Classification
Chemicals that emit light after excitation by light. The wave length of the emitted light is usually longer than that of the incident light. Fluorochromes are substances that cause fluorescence in other substances, i.e., dyes used to mark or label other compounds with fluorescent tags.
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