7-methyl-1,4,7,10,13-pentazabicyclo[11.2.2]heptadecane

C13H29N5 — CID 58730173

IUPAC7-methyl-1,4,7,10,13-pentazabicyclo[11.2.2]heptadecane
SMILESCN1CCNCCN2CCN(CCNCC1)CC2
InChIInChI=1S/C13H29N5/c1-16-6-2-14-4-8-17-10-12-18(13-11-17)9-5-15-3-7-16/h14-15H,2-13H2,1H3
InChIKeyICOHLLFQMLHGQC-UHFFFAOYSA-N
MW255.41 g/mol
LogP-1.27
Rot. Bonds

About 7-methyl-1,4,7,10,13-pentazabicyclo[11.2.2]heptadecane

7-methyl-1,4,7,10,13-pentazabicyclo[11.2.2]heptadecane (PubChem CID 58730173) has the molecular formula C13H29N5 and a molecular weight of 255.41 g/mol. Its IUPAC name is 7-methyl-1,4,7,10,13-pentazabicyclo[11.2.2]heptadecane.

Molecular Properties

Compound Name7-methyl-1,4,7,10,13-pentazabicyclo[11.2.2]heptadecane
PubChem CID58730173
Molecular FormulaC13H29N5
Molecular Weight255.41 g/mol
Exact Mass255.24
IUPAC Name7-methyl-1,4,7,10,13-pentazabicyclo[11.2.2]heptadecane
SMILESCN1CCNCCN2CCN(CCNCC1)CC2
InChIInChI=1S/C13H29N5/c1-16-6-2-14-4-8-17-10-12-18(13-11-17)9-5-15-3-7-16/h14-15H,2-13H2,1H3
InChIKeyICOHLLFQMLHGQC-UHFFFAOYSA-N
XLogP-1.27
TPSA33.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.41
LogP ≤ 5-1.27
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 7-methyl-1,4,7,10,13-pentazabicyclo[11.2.2]heptadecane?
The IUPAC name of 7-methyl-1,4,7,10,13-pentazabicyclo[11.2.2]heptadecane (CID 58730173) is 7-methyl-1,4,7,10,13-pentazabicyclo[11.2.2]heptadecane.
What is the SMILES notation for 7-methyl-1,4,7,10,13-pentazabicyclo[11.2.2]heptadecane?
The canonical SMILES for 7-methyl-1,4,7,10,13-pentazabicyclo[11.2.2]heptadecane is CN1CCNCCN2CCN(CCNCC1)CC2.
What is the InChIKey of 7-methyl-1,4,7,10,13-pentazabicyclo[11.2.2]heptadecane?
The InChIKey is ICOHLLFQMLHGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N5/c1-16-6-2-14-4-8-17-10-12-18(13-11-17)9-5-15-3-7-16/h14-15H,2-13H2,1H3.
What are the key properties of 7-methyl-1,4,7,10,13-pentazabicyclo[11.2.2]heptadecane?
7-methyl-1,4,7,10,13-pentazabicyclo[11.2.2]heptadecane has a molecular weight of 255.41 g/mol, XLogP of -1.27, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1,4,7,10,13-pentazabicyclo[11.2.2]heptadecane is sourced from PubChem (CID 58730173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).