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CAT: 0926-FC20678-01Size: 25 gDry Ice: NoHazardous: No
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CAT#:0926-FC20678-01Size:25 g
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CAS Number
294-90-6
Synonyms
1,4,7,10-Tetraazacyclododecane;1,4,7,10-Tetrazacyclododecane; NSC 629374
MDL Number
MFCD00066281
Smiles
C1CNCCNCCNCCN1
Molecular Formula
C8H20N4
Molecular Weight
172.27 g/mol
Controlled
No

Chemical Information

1,4,7,10-Tetraazacyclododecane

1,4,7,10-tetraazacyclododecane is an azacycloalkane that is cyclododecane in which the carbon atoms at positions 1, 4, 7 and 10 are replaced by nitrogen atoms. It is a saturated organic heteromonocyclic parent, a crown amine and an azacycloalkane.

CAS Number294-90-6
PubChem CID64963
IUPAC Name1,4,7,10-tetrazacyclododecane
Molecular FormulaC8H20N4
Molecular Weight172.27
XLogP-2.4
Topological Polar Surface Area48.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Heavy Atom Count12
Formal Charge0
Complexity65
SMILES
C1CNCCNCCNCCN1
InChI
InChI=1S/C8H20N4/c1-2-10-5-6-12-8-7-11-4-3-9-1/h9-12H,1-8H2
InChIKey
QBPPRVHXOZRESW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1,4,7,10-Tetraazacyclododecane
CAS: 294-90-6
CID: 64963
Formula: C8H20N4
MW: 172.27
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight172.27
XLogP3-2.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Exact Mass172.16879665
Monoisotopic Mass172.16879665
Topological Polar Surface Area48.1 Ų
Heavy Atom Count12
Formal Charge0
Complexity65.1
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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