1,4,8,11-tetrazabicyclo[9.5.2]octadecane

C14H30N4 — CID 6396556

IUPAC1,4,8,11-tetrazabicyclo[9.5.2]octadecane
SMILESC1CCN2CCNCCCNCCN(CC1)CC2
InChIInChI=1S/C14H30N4/c1-2-9-17-11-7-15-5-4-6-16-8-12-18(10-3-1)14-13-17/h15-16H,1-14H2
InChIKeyWMQLBBDUGAKHRQ-UHFFFAOYSA-N
MW254.42 g/mol
LogP0.36
Rot. Bonds

About 1,4,8,11-tetrazabicyclo[9.5.2]octadecane

1,4,8,11-tetrazabicyclo[9.5.2]octadecane (PubChem CID 6396556) has the molecular formula C14H30N4 and a molecular weight of 254.42 g/mol. Its IUPAC name is 1,4,8,11-tetrazabicyclo[9.5.2]octadecane.

Molecular Properties

Compound Name1,4,8,11-tetrazabicyclo[9.5.2]octadecane
PubChem CID6396556
Molecular FormulaC14H30N4
Molecular Weight254.42 g/mol
Exact Mass254.25
IUPAC Name1,4,8,11-tetrazabicyclo[9.5.2]octadecane
SMILESC1CCN2CCNCCCNCCN(CC1)CC2
InChIInChI=1S/C14H30N4/c1-2-9-17-11-7-15-5-4-6-16-8-12-18(10-3-1)14-13-17/h15-16H,1-14H2
InChIKeyWMQLBBDUGAKHRQ-UHFFFAOYSA-N
XLogP0.36
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.42
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4,8,11-tetrazabicyclo[9.5.2]octadecane?
The IUPAC name of 1,4,8,11-tetrazabicyclo[9.5.2]octadecane (CID 6396556) is 1,4,8,11-tetrazabicyclo[9.5.2]octadecane.
What is the SMILES notation for 1,4,8,11-tetrazabicyclo[9.5.2]octadecane?
The canonical SMILES for 1,4,8,11-tetrazabicyclo[9.5.2]octadecane is C1CCN2CCNCCCNCCN(CC1)CC2.
What is the InChIKey of 1,4,8,11-tetrazabicyclo[9.5.2]octadecane?
The InChIKey is WMQLBBDUGAKHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N4/c1-2-9-17-11-7-15-5-4-6-16-8-12-18(10-3-1)14-13-17/h15-16H,1-14H2.
What are the key properties of 1,4,8,11-tetrazabicyclo[9.5.2]octadecane?
1,4,8,11-tetrazabicyclo[9.5.2]octadecane has a molecular weight of 254.42 g/mol, XLogP of 0.36, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,8,11-tetrazabicyclo[9.5.2]octadecane is sourced from PubChem (CID 6396556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).