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NIR-641 N-succinimidyl ester

CAT: 0804-HY-D1514Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-D1514Size:1 Each
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Description
NIR-641 N-succinimidyl ester is a fluorescent dye[1].
CAS Number
190714-26-2
UNSPSC
12171500
Hazard Statement
H315-H319-H335
Target
Fluorescent Dye
Type
Dye Reagents
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/nir-641-n-succinimidyl-ester.html
Solubility
10 mM in DMSO
Smiles
O=C(CCCCCN1C2=C(C(C)(C)/C1=C\C=C\C=C\C3=[N+](CC)C4=C(C3(C)C)C=CC=C4)C=CC=C2)ON5C(CCC5=O)=O.[Cl-]
Molecular Formula
C37H44ClN3O4
Molecular Weight
630.22
Precautions
P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P362+P364-P403+P233-P405-P501
References & Citations
[1]Uddin MJ, et al. Design, synthesis, and structure-activity relationship studies of fluorescent inhibitors of cycloxygenase-2 as targeted optical imaging agents. Bioconjug Chem. 2013 Apr 17;24 (4) :712-23.
Shipping Conditions
Room temperature
Scientific Category
Dye Reagents
Clinical Information
No Development Reported

Chemical Information

NIR-641 N-succinimidyl ester
CAS Number190714-26-2
PubChem CID16218794
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 6-[2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoate chloride
Molecular FormulaC37H44ClN3O4
Molecular Weight630.2
Topological Polar Surface Area69.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count12
Heavy Atom Count45
Formal Charge0
Complexity1210
SMILES
CCN\1C2=CC=CC=C2C(/C1=C/C=C/C=C/C3=[N+](C4=CC=CC=C4C3(C)C)CCCCCC(=O)ON5C(=O)CCC5=O)(C)C.[Cl-]
InChI
InChI=1S/C37H44N3O4.ClH/c1-6-38-29-19-14-12-17-27(29)36(2,3)31(38)21-9-7-10-22-32-37(4,5)28-18-13-15-20-30(28)39(32)26-16-8-11-23-35(43)44-40-33(41)24-25-34(40)42;/h7,9-10,12-15,17-22H,6,8,11,16,23-26H2,1-5H3;1H/q+1;/p-1
InChIKey
QNVXMFIPFKQFIP-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of NIR-641 N-succinimidyl ester
CAS: 190714-26-2
CID: 16218794
Formula: C37H44ClN3O4
MW: 630.2
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight630.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count12
Exact Mass629.3020346
Monoisotopic Mass629.3020346
Topological Polar Surface Area69.9 Ų
Heavy Atom Count45
Formal Charge0
Complexity1210
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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