1,5,9,12-tetrazabicyclo[7.5.2]hexadecane

C12H26N4 — CID 10499973

IUPAC1,5,9,12-tetrazabicyclo[7.5.2]hexadecane
SMILESC1CNCCCN2CCNCCN(C1)CC2
InChIInChI=1S/C12H26N4/c1-3-13-4-2-8-16-10-6-14-5-9-15(7-1)11-12-16/h13-14H,1-12H2
InChIKeyJNKZUXQRPFSBHV-UHFFFAOYSA-N
MW226.37 g/mol
LogP-0.42
Rot. Bonds

About 1,5,9,12-tetrazabicyclo[7.5.2]hexadecane

1,5,9,12-tetrazabicyclo[7.5.2]hexadecane (PubChem CID 10499973) has the molecular formula C12H26N4 and a molecular weight of 226.37 g/mol. Its IUPAC name is 1,5,9,12-tetrazabicyclo[7.5.2]hexadecane.

Molecular Properties

Compound Name1,5,9,12-tetrazabicyclo[7.5.2]hexadecane
PubChem CID10499973
Molecular FormulaC12H26N4
Molecular Weight226.37 g/mol
Exact Mass226.22
IUPAC Name1,5,9,12-tetrazabicyclo[7.5.2]hexadecane
SMILESC1CNCCCN2CCNCCN(C1)CC2
InChIInChI=1S/C12H26N4/c1-3-13-4-2-8-16-10-6-14-5-9-15(7-1)11-12-16/h13-14H,1-12H2
InChIKeyJNKZUXQRPFSBHV-UHFFFAOYSA-N
XLogP-0.42
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.37
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,5,9,12-tetrazabicyclo[7.5.2]hexadecane?
The IUPAC name of 1,5,9,12-tetrazabicyclo[7.5.2]hexadecane (CID 10499973) is 1,5,9,12-tetrazabicyclo[7.5.2]hexadecane.
What is the SMILES notation for 1,5,9,12-tetrazabicyclo[7.5.2]hexadecane?
The canonical SMILES for 1,5,9,12-tetrazabicyclo[7.5.2]hexadecane is C1CNCCCN2CCNCCN(C1)CC2.
What is the InChIKey of 1,5,9,12-tetrazabicyclo[7.5.2]hexadecane?
The InChIKey is JNKZUXQRPFSBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N4/c1-3-13-4-2-8-16-10-6-14-5-9-15(7-1)11-12-16/h13-14H,1-12H2.
What are the key properties of 1,5,9,12-tetrazabicyclo[7.5.2]hexadecane?
1,5,9,12-tetrazabicyclo[7.5.2]hexadecane has a molecular weight of 226.37 g/mol, XLogP of -0.42, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,9,12-tetrazabicyclo[7.5.2]hexadecane is sourced from PubChem (CID 10499973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).