1,4,8,11-tetrazabicyclo[9.3.3]heptadecane

C13H28N4 — CID 91332352

IUPAC1,4,8,11-tetrazabicyclo[9.3.3]heptadecane
SMILESC1CNCCN2CCCN(CCC2)CCNC1
InChIInChI=1S/C13H28N4/c1-4-14-6-12-16-8-2-9-17(11-3-10-16)13-7-15-5-1/h14-15H,1-13H2
InChIKeyZGMXPFPPISTDFN-UHFFFAOYSA-N
MW240.39 g/mol
LogP-0.03
Rot. Bonds

About 1,4,8,11-tetrazabicyclo[9.3.3]heptadecane

1,4,8,11-tetrazabicyclo[9.3.3]heptadecane (PubChem CID 91332352) has the molecular formula C13H28N4 and a molecular weight of 240.39 g/mol. Its IUPAC name is 1,4,8,11-tetrazabicyclo[9.3.3]heptadecane.

Molecular Properties

Compound Name1,4,8,11-tetrazabicyclo[9.3.3]heptadecane
PubChem CID91332352
Molecular FormulaC13H28N4
Molecular Weight240.39 g/mol
Exact Mass240.23
IUPAC Name1,4,8,11-tetrazabicyclo[9.3.3]heptadecane
SMILESC1CNCCN2CCCN(CCC2)CCNC1
InChIInChI=1S/C13H28N4/c1-4-14-6-12-16-8-2-9-17(11-3-10-16)13-7-15-5-1/h14-15H,1-13H2
InChIKeyZGMXPFPPISTDFN-UHFFFAOYSA-N
XLogP-0.03
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 5-0.03
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[9.3.3]heptadecane?
The IUPAC name of 1,4,8,11-tetrazabicyclo[9.3.3]heptadecane (CID 91332352) is 1,4,8,11-tetrazabicyclo[9.3.3]heptadecane.
What is the SMILES notation for 1,4,8,11-tetrazabicyclo[9.3.3]heptadecane?
The canonical SMILES for 1,4,8,11-tetrazabicyclo[9.3.3]heptadecane is C1CNCCN2CCCN(CCC2)CCNC1.
What is the InChIKey of 1,4,8,11-tetrazabicyclo[9.3.3]heptadecane?
The InChIKey is ZGMXPFPPISTDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4/c1-4-14-6-12-16-8-2-9-17(11-3-10-16)13-7-15-5-1/h14-15H,1-13H2.
What are the key properties of 1,4,8,11-tetrazabicyclo[9.3.3]heptadecane?
1,4,8,11-tetrazabicyclo[9.3.3]heptadecane has a molecular weight of 240.39 g/mol, XLogP of -0.03, 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[9.3.3]heptadecane is sourced from PubChem (CID 91332352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).