CAS 53835-21-5

1 2D Structure

CAS 53835-21-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-oxa-4,7,10-triazacyclododecane

2.1.2 InChI

InChI=1S/C8H19N3O/c1-3-10-5-7-12-8-6-11-4-2-9-1/h9-11H,1-8H2

2.1.3 InChI Key

NLINGGCQUVARNS-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CNCCOCCNCCN1

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 53835-21-5

2. Oxacyclen

3. Mls000556243

4. Oprea1_712757

5. Schembl242370

6. C8h19n3o

7. Chembl1348806

8. Dtxsid40354392

9. Hms2338p20

10. Stl334905

11. Zinc19942866

12. 1-oxa-4,7,10-triaza-cyclododecane

13. Akos001586489

14. Smr000147560

15. Eu-0066810

16. Sr-01000389987

17. Sr-01000389987-1

2.3 Create Date

2005-07-08

3 Chemical and Physical Properties

Molecular Formula	C₈H₁₉N₃O
Molecular Weight	173.26 g/mol
XLogP3	-1.7
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Exact Mass	173.152812238 g/mol
Monoisotopic Mass	173.152812238 g/mol
Topological Polar Surface Area	45.3 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	90.3
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

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