17-oxa-1,4,8,11-tetrazabicyclo[6.6.5]nonadecane

C14H30N4O — CID 10612129

IUPAC17-oxa-1,4,8,11-tetrazabicyclo[6.6.5]nonadecane
SMILESC1CNCCN2CCCNCCN(C1)CCOCC2
InChIInChI=1S/C14H30N4O/c1-3-15-5-10-18-8-2-4-16-6-9-17(7-1)11-13-19-14-12-18/h15-16H,1-14H2
InChIKeyGWKGUWKMQWAVJD-UHFFFAOYSA-N
MW270.42 g/mol
LogP-0.41
Rot. Bonds

About 17-oxa-1,4,8,11-tetrazabicyclo[6.6.5]nonadecane

17-oxa-1,4,8,11-tetrazabicyclo[6.6.5]nonadecane (PubChem CID 10612129) has the molecular formula C14H30N4O and a molecular weight of 270.42 g/mol. Its IUPAC name is 17-oxa-1,4,8,11-tetrazabicyclo[6.6.5]nonadecane.

Molecular Properties

Compound Name17-oxa-1,4,8,11-tetrazabicyclo[6.6.5]nonadecane
PubChem CID10612129
Molecular FormulaC14H30N4O
Molecular Weight270.42 g/mol
Exact Mass270.24
IUPAC Name17-oxa-1,4,8,11-tetrazabicyclo[6.6.5]nonadecane
SMILESC1CNCCN2CCCNCCN(C1)CCOCC2
InChIInChI=1S/C14H30N4O/c1-3-15-5-10-18-8-2-4-16-6-9-17(7-1)11-13-19-14-12-18/h15-16H,1-14H2
InChIKeyGWKGUWKMQWAVJD-UHFFFAOYSA-N
XLogP-0.41
TPSA39.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.42
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'crown_ether', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 17-oxa-1,4,8,11-tetrazabicyclo[6.6.5]nonadecane?
The IUPAC name of 17-oxa-1,4,8,11-tetrazabicyclo[6.6.5]nonadecane (CID 10612129) is 17-oxa-1,4,8,11-tetrazabicyclo[6.6.5]nonadecane.
What is the SMILES notation for 17-oxa-1,4,8,11-tetrazabicyclo[6.6.5]nonadecane?
The canonical SMILES for 17-oxa-1,4,8,11-tetrazabicyclo[6.6.5]nonadecane is C1CNCCN2CCCNCCN(C1)CCOCC2.
What is the InChIKey of 17-oxa-1,4,8,11-tetrazabicyclo[6.6.5]nonadecane?
The InChIKey is GWKGUWKMQWAVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N4O/c1-3-15-5-10-18-8-2-4-16-6-9-17(7-1)11-13-19-14-12-18/h15-16H,1-14H2.
What are the key properties of 17-oxa-1,4,8,11-tetrazabicyclo[6.6.5]nonadecane?
17-oxa-1,4,8,11-tetrazabicyclo[6.6.5]nonadecane has a molecular weight of 270.42 g/mol, XLogP of -0.41, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-oxa-1,4,8,11-tetrazabicyclo[6.6.5]nonadecane is sourced from PubChem (CID 10612129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).