1,3,6,9-tetrazacyclododecane

C8H20N4 — CID 22251378

IUPAC1,3,6,9-tetrazacyclododecane
SMILESC1CNCCNCCNCNC1
InChIInChI=1S/C8H20N4/c1-2-9-4-5-10-6-7-12-8-11-3-1/h9-12H,1-8H2
InChIKeyLTRDBICHBYDAKU-UHFFFAOYSA-N
MW172.28 g/mol
LogP-1.29
Rot. Bonds

About 1,3,6,9-tetrazacyclododecane

1,3,6,9-tetrazacyclododecane (PubChem CID 22251378) has the molecular formula C8H20N4 and a molecular weight of 172.28 g/mol. Its IUPAC name is 1,3,6,9-tetrazacyclododecane.

Molecular Properties

Compound Name1,3,6,9-tetrazacyclododecane
PubChem CID22251378
Molecular FormulaC8H20N4
Molecular Weight172.28 g/mol
Exact Mass172.17
IUPAC Name1,3,6,9-tetrazacyclododecane
SMILESC1CNCCNCCNCNC1
InChIInChI=1S/C8H20N4/c1-2-9-4-5-10-6-7-12-8-11-3-1/h9-12H,1-8H2
InChIKeyLTRDBICHBYDAKU-UHFFFAOYSA-N
XLogP-1.29
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.28
LogP ≤ 5-1.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3,6,9-tetrazacyclododecane?
The IUPAC name of 1,3,6,9-tetrazacyclododecane (CID 22251378) is 1,3,6,9-tetrazacyclododecane.
What is the SMILES notation for 1,3,6,9-tetrazacyclododecane?
The canonical SMILES for 1,3,6,9-tetrazacyclododecane is C1CNCCNCCNCNC1.
What is the InChIKey of 1,3,6,9-tetrazacyclododecane?
The InChIKey is LTRDBICHBYDAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H20N4/c1-2-9-4-5-10-6-7-12-8-11-3-1/h9-12H,1-8H2.
What are the key properties of 1,3,6,9-tetrazacyclododecane?
1,3,6,9-tetrazacyclododecane has a molecular weight of 172.28 g/mol, XLogP of -1.29, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,6,9-tetrazacyclododecane is sourced from PubChem (CID 22251378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).