3-methyl-7-(1,3,5,7-tetrazabicyclo[3.3.1]nonan-3-ylmethyl)-1,3,5,7-tetrazabicyclo[3.3.1]nonane

C12H26N8 — CID 102333919

IUPAC3-methyl-7-(1,3,5,7-tetrazabicyclo[3.3.1]nonan-3-ylmethyl)-1,3,5,7-tetrazabicyclo[3.3.1]nonane
SMILESCN1CN2CN(C1)CN(CN1CN3CNCN(C3)C1)C2
InChIInChI=1S/C12H26N8/c1-14-4-17-9-18(5-14)11-20(10-17)12-19-7-15-2-13-3-16(6-15)8-19/h13H,2-12H2,1H3
InChIKeyMRRDYMBUPQQSNK-UHFFFAOYSA-N
MW282.40 g/mol
LogP-2.09
Rot. Bonds2

About 3-methyl-7-(1,3,5,7-tetrazabicyclo[3.3.1]nonan-3-ylmethyl)-1,3,5,7-tetrazabicyclo[3.3.1]nonane

3-methyl-7-(1,3,5,7-tetrazabicyclo[3.3.1]nonan-3-ylmethyl)-1,3,5,7-tetrazabicyclo[3.3.1]nonane (PubChem CID 102333919) has the molecular formula C12H26N8 and a molecular weight of 282.40 g/mol. Its IUPAC name is 3-methyl-7-(1,3,5,7-tetrazabicyclo[3.3.1]nonan-3-ylmethyl)-1,3,5,7-tetrazabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name3-methyl-7-(1,3,5,7-tetrazabicyclo[3.3.1]nonan-3-ylmethyl)-1,3,5,7-tetrazabicyclo[3.3.1]nonane
PubChem CID102333919
Molecular FormulaC12H26N8
Molecular Weight282.40 g/mol
Exact Mass282.23
IUPAC Name3-methyl-7-(1,3,5,7-tetrazabicyclo[3.3.1]nonan-3-ylmethyl)-1,3,5,7-tetrazabicyclo[3.3.1]nonane
SMILESCN1CN2CN(C1)CN(CN1CN3CNCN(C3)C1)C2
InChIInChI=1S/C12H26N8/c1-14-4-17-9-18(5-14)11-20(10-17)12-19-7-15-2-13-3-16(6-15)8-19/h13H,2-12H2,1H3
InChIKeyMRRDYMBUPQQSNK-UHFFFAOYSA-N
XLogP-2.09
TPSA34.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.40
LogP ≤ 5-2.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-(1,3,5,7-tetrazabicyclo[3.3.1]nonan-3-ylmethyl)-1,3,5,7-tetrazabicyclo[3.3.1]nonane?
The IUPAC name of 3-methyl-7-(1,3,5,7-tetrazabicyclo[3.3.1]nonan-3-ylmethyl)-1,3,5,7-tetrazabicyclo[3.3.1]nonane (CID 102333919) is 3-methyl-7-(1,3,5,7-tetrazabicyclo[3.3.1]nonan-3-ylmethyl)-1,3,5,7-tetrazabicyclo[3.3.1]nonane.
What is the SMILES notation for 3-methyl-7-(1,3,5,7-tetrazabicyclo[3.3.1]nonan-3-ylmethyl)-1,3,5,7-tetrazabicyclo[3.3.1]nonane?
The canonical SMILES for 3-methyl-7-(1,3,5,7-tetrazabicyclo[3.3.1]nonan-3-ylmethyl)-1,3,5,7-tetrazabicyclo[3.3.1]nonane is CN1CN2CN(C1)CN(CN1CN3CNCN(C3)C1)C2.
What is the InChIKey of 3-methyl-7-(1,3,5,7-tetrazabicyclo[3.3.1]nonan-3-ylmethyl)-1,3,5,7-tetrazabicyclo[3.3.1]nonane?
The InChIKey is MRRDYMBUPQQSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N8/c1-14-4-17-9-18(5-14)11-20(10-17)12-19-7-15-2-13-3-16(6-15)8-19/h13H,2-12H2,1H3.
What are the key properties of 3-methyl-7-(1,3,5,7-tetrazabicyclo[3.3.1]nonan-3-ylmethyl)-1,3,5,7-tetrazabicyclo[3.3.1]nonane?
3-methyl-7-(1,3,5,7-tetrazabicyclo[3.3.1]nonan-3-ylmethyl)-1,3,5,7-tetrazabicyclo[3.3.1]nonane has a molecular weight of 282.40 g/mol, XLogP of -2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-(1,3,5,7-tetrazabicyclo[3.3.1]nonan-3-ylmethyl)-1,3,5,7-tetrazabicyclo[3.3.1]nonane is sourced from PubChem (CID 102333919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).