1,3,5,7-tetrazabicyclo[3.3.1]nonane;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;1,3,5-triazinane

C14H33N11 — CID 160725872

IUPAC1,3,5,7-tetrazabicyclo[3.3.1]nonane;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;1,3,5-triazinane
SMILESC1N2CN3CN1CN(C2)C3.C1NCN2CNCN1C2.C1NCNCN1
InChIInChI=1S/C6H12N4.C5H12N4.C3H9N3/c1-7-2-9-4-8(1)5-10(3-7)6-9;1-6-2-9-4-7-3-8(1)5-9;1-4-2-6-3-5-1/h1-6H2;6-7H,1-5H2;4-6H,1-3H2
InChIKeyRTRWLIHXKAPCQK-UHFFFAOYSA-N
MW355.50 g/mol
LogP-3.79
Rot. Bonds

About 1,3,5,7-tetrazabicyclo[3.3.1]nonane;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;1,3,5-triazinane

1,3,5,7-tetrazabicyclo[3.3.1]nonane;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;1,3,5-triazinane (PubChem CID 160725872) has the molecular formula C14H33N11 and a molecular weight of 355.50 g/mol. Its IUPAC name is 1,3,5,7-tetrazabicyclo[3.3.1]nonane;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;1,3,5-triazinane.

Molecular Properties

Compound Name1,3,5,7-tetrazabicyclo[3.3.1]nonane;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;1,3,5-triazinane
PubChem CID160725872
Molecular FormulaC14H33N11
Molecular Weight355.50 g/mol
Exact Mass355.29
IUPAC Name1,3,5,7-tetrazabicyclo[3.3.1]nonane;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;1,3,5-triazinane
SMILESC1N2CN3CN1CN(C2)C3.C1NCN2CNCN1C2.C1NCNCN1
InChIInChI=1S/C6H12N4.C5H12N4.C3H9N3/c1-7-2-9-4-8(1)5-10(3-7)6-9;1-6-2-9-4-7-3-8(1)5-9;1-4-2-6-3-5-1/h1-6H2;6-7H,1-5H2;4-6H,1-3H2
InChIKeyRTRWLIHXKAPCQK-UHFFFAOYSA-N
XLogP-3.79
TPSA79.59 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.50
LogP ≤ 5-3.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1,3,5,7-tetrazabicyclo[3.3.1]nonane;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;1,3,5-triazinane?
The IUPAC name of 1,3,5,7-tetrazabicyclo[3.3.1]nonane;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;1,3,5-triazinane (CID 160725872) is 1,3,5,7-tetrazabicyclo[3.3.1]nonane;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;1,3,5-triazinane.
What is the SMILES notation for 1,3,5,7-tetrazabicyclo[3.3.1]nonane;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;1,3,5-triazinane?
The canonical SMILES for 1,3,5,7-tetrazabicyclo[3.3.1]nonane;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;1,3,5-triazinane is C1N2CN3CN1CN(C2)C3.C1NCN2CNCN1C2.C1NCNCN1.
What is the InChIKey of 1,3,5,7-tetrazabicyclo[3.3.1]nonane;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;1,3,5-triazinane?
The InChIKey is RTRWLIHXKAPCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4.C5H12N4.C3H9N3/c1-7-2-9-4-8(1)5-10(3-7)6-9;1-6-2-9-4-7-3-8(1)5-9;1-4-2-6-3-5-1/h1-6H2;6-7H,1-5H2;4-6H,1-3H2.
What are the key properties of 1,3,5,7-tetrazabicyclo[3.3.1]nonane;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;1,3,5-triazinane?
1,3,5,7-tetrazabicyclo[3.3.1]nonane;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;1,3,5-triazinane has a molecular weight of 355.50 g/mol, XLogP of -3.79, 0 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5,7-tetrazabicyclo[3.3.1]nonane;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;1,3,5-triazinane is sourced from PubChem (CID 160725872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).