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1416711-60-8 | Dibenzoazacyclooctyne-tetra(ethylene glycol)
CAS No: 1416711-60-8 Catalog No: AG00VRCN MDL No:
Product Description
Catalog Number:
AG00VRCN
Chemical Name:
Dibenzoazacyclooctyne-tetra(ethylene glycol)
CAS Number:
1416711-60-8
Molecular Formula:
C29H36N2O6
Molecular Weight:
508.6059
IUPAC Name:
6-(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-hydroxyethoxy)ethoxy]ethoxy]ethyl]-6-oxohexanamide
InChI:
InChI=1S/C29H36N2O6/c32-16-18-36-20-22-37-21-19-35-17-15-30-28(33)11-5-6-12-29(34)31-23-26-9-2-1-7-24(26)13-14-25-8-3-4-10-27(25)31/h1-4,7-10,32H,5-6,11-12,15-23H2,(H,30,33)
InChI Key:
ZZXWONCQAFVJHM-UHFFFAOYSA-N
SMILES:
OCCOCCOCCOCCNC(=O)CCCCC(=O)N1Cc2ccccc2C#Cc2c1cccc2
Properties
Complexity:
747
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
508.257g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
508.615g/mol
Monoisotopic Mass:
508.257g/mol
Rotatable Bond Count:
16
Topological Polar Surface Area:
97.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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