Propane-1,2,3-(PEG11-DBCO)

Name: Propane-1,2,3-(PEG11-DBCO)
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog Number	R01-0321
Category	Cycloalkyne Dyes (DBCO)
Molecular Formula	C132H194N6O42
Molecular Weight	2537.0

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Product Introduction

Propane-1,2,3-(PEG11-DBCO) is a specialized reagent featuring a dibenzocyclooctyne (DBCO) moiety linked through an 11-unit polyethylene glycol (PEG) spacer to a propane backbone. This molecular architecture facilitates strain-promoted azide-alkyne cycloaddition reactions, allowing for bioorthogonal conjugation without the need for copper catalysts. The PEG linker enhances solubility and flexibility, making it suitable for applications in biomolecule conjugation, surface modification, and polymer functionalization.

Chemical Information
Product Specification
Computed Properties

Chemical Information

Purity	98%
IUPAC Name	4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2,3-bis[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide
SMILES	C1C2=CC=CC=C2C#CC3=CC=CC=C3N1C(=O)CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCC(=O)N4CC5=CC=CC=C5C#CC6=CC=CC=C64)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCC(=O)N7CC8=CC=CC=C8C#CC9=CC=CC=C97
InChI	InChI=1S/C132H194N6O42/c139-127(31-34-130(142)136-109-120-19-4-1-13-114(120)25-28-117-16-7-10-22-124(117)136)133-37-40-145-43-46-148-49-52-151-55-58-154-61-64-157-67-70-160-73-75-163-79-81-166-85-87-169-91-93-172-97-99-175-103-105-178-112-123(180-108-107-177-102-101-174-96-95-171-90-89-168-84-83-165-78-77-162-72-69-159-66-63-156-60-57-153-54-51-150-48-45-147-42-39-135-129(141)33-36-132(144)138-111-122-21-6-3-15-116(122)27-30-119-18-9-12-24-126(119)138)113-179-106-104-176-100-98-173-94-92-170-88-86-167-82-80-164-76-74-161-71-68-158-65-62-155-59-56-152-53-50-149-47-44-146-41-38-134-128(140)32-35-131(143)137-110-121-20-5-2-14-115(121)26-29-118-17-8-11-23-125(118)137/h1-24,123H,31-113H2,(H,133,139)(H,134,140)(H,135,141)
InChIKey	LGHOVHRXLAKLME-UHFFFAOYSA-N
Solubility	DMSO, DCM, DMF

Product Specification

Storage

-20 °C

Computed Properties

XLogP3	0.5
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	42
Rotatable Bond Count	122
Exact Mass	2536.3262691 g/mol
Monoisotopic Mass	2535.3229142 g/mol
Topological Polar Surface Area	481Å²
Heavy Atom Count	180
Formal Charge	0
Complexity	3960
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