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

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

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

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

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
Canonical 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)
InChI Key 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 481Ų
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
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