ROX alkyne, 5-isomer | CAS 2264016-88-6

Name: ROX alkyne, 5-isomer
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog Number	R02-0030
Category	Alkynes
Molecular Formula	C36H33N3O4
Molecular Weight	571.66

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Product Introduction

ROX alkyne, 5-isomer is a fluorescent probe that features an alkyne moiety, enabling its participation in copper-catalyzed azide–alkyne cycloaddition reactions. This compound is incorporated into bioconjugation strategies where precise fluorescent tagging of biomolecules is required, providing a tool for advanced labeling chemistry. It is used in applications involving surface immobilization and polymer modification due to its compatibility with click chemistry protocols.

Chemical Information
Product Specification
Computed Properties

Chemical Information

Synonyms	5-Carboxy-X-rhodamine alkyne; 9-[2-Carboxy-4-[[(prop-2-yn-1-yl)amino]carbonyl]phenyl]-2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-xantheno[2,3,4-ij:5,6,7-i'j']diquinolizin-18-ium inner salt
Purity	NMR 1H, HPLC-MS (95%)
IUPAC Name	2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)-5-(prop-2-ynylcarbamoyl)benzoate
SMILES	C#CCNC(=O)C1=CC(=C(C=C1)C2=C3C=C4CCC[N+]5=C4C(=C3OC6=C2C=C7CCCN8C7=C6CCC8)CCC5)C(=O)[O-]
InChI	InChI=1S/C36H33N3O4/c1-2-13-37-35(40)23-11-12-24(27(20-23)36(41)42)30-28-18-21-7-3-14-38-16-5-9-25(31(21)38)33(28)43-34-26-10-6-17-39-15-4-8-22(32(26)39)19-29(30)34/h1,11-12,18-20H,3-10,13-17H2,(H-,37,40,41,42)
InChIKey	CVKMZLSPUPLXNQ-UHFFFAOYSA-N
Solubility	good in DMSO, DMF, methanol, ethanol
Appearance	purple solid

Product Specification

ε, L⋅mol-1⋅cm-1	93000
Fluorescence Quantum Yield	1.00
Excitation	570
Emission	591
Storage	24 months after receival at -20°C in the dark. Transportation: at room temperature for up to 3 weeks. Avoid prolonged exposure to light. Desiccate.

Computed Properties

XLogP3	4.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	571.24710654 g/mol
Monoisotopic Mass	571.24710654 g/mol
Topological Polar Surface Area	84.7Å²
Heavy Atom Count	43
Formal Charge	0
Complexity	1340
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes