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ROX NHS ester, 6-isomer

CAT: 0804-HY-D1756Size: 1 EachDry Ice: NoHazardous: No
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Description
ROX NHS ester, 6-isomer is a highly fluorescent, and photostable rhodamine dye for various applications. ROX labeled oligonucleotide probes are often used in qPCR, and qPCR instruments have ROX channel. This is reactive dye for the labeling of amino-groups in peptides, proteins, and amino-oligonucleotides. Pure single isomer.
CAS Number
117491-83-5
UNSPSC
12171500
Target
Fluorescent Dye
Type
Dye Reagents
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/rox-nhs-ester-6-isomer.html
Solubility
10 mM in DMSO
Smiles
O=C(C1=CC=C2C(OC3(C2=C1)C4=CC5=C6C(CCCN6CCC5)=C4OC7=C(CCCN8CCC9)C8=C9C=C73)=O)ON%10C(CCC%10=O)=O
Molecular Formula
C37H33N3O7
Molecular Weight
631.67
Shipping Conditions
Room temperature
Scientific Category
Dye Reagents
Clinical Information
No Development Reported

Chemical Information

ROX NHS ester, 6-isomer
CAS Number117491-83-5
PubChem CID71312242
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 1-oxospiro[2-benzofuran-3,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-carboxylate
Molecular FormulaC37H33N3O7
Molecular Weight631.7
XLogP4.9
Topological Polar Surface Area106
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Heavy Atom Count47
Formal Charge0
Complexity1290
SMILES
C1CC2=CC3=C(C4=C2N(C1)CCC4)OC5=C(C36C7=C(C=CC(=C7)C(=O)ON8C(=O)CCC8=O)C(=O)O6)C=C9CCCN1C9=C5CCC1
InChI
InChI=1S/C37H33N3O7/c41-29-11-12-30(42)40(29)47-35(43)22-9-10-23-26(19-22)37(46-36(23)44)27-17-20-5-1-13-38-15-3-7-24(31(20)38)33(27)45-34-25-8-4-16-39-14-2-6-21(32(25)39)18-28(34)37/h9-10,17-19H,1-8,11-16H2
InChIKey
PLTIOQHKDXDXSK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of ROX NHS ester, 6-isomer
CAS: 117491-83-5
CID: 71312242
Formula: C37H33N3O7
MW: 631.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight631.7
XLogP34.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Exact Mass631.23185040
Monoisotopic Mass631.23185040
Topological Polar Surface Area106 Ų
Heavy Atom Count47
Formal Charge0
Complexity1290
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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