5-methyl-1-tritioazocane

C8H17N — CID 58530018

IUPAC5-methyl-1-tritioazocane
SMILES[3H]N1CCCC(C)CCC1
InChIInChI=1S/C8H17N/c1-8-4-2-6-9-7-3-5-8/h8-9H,2-7H2,1H3/i/hT
InChIKeyICNQUAIHDUOZGU-MNYXATJNSA-N
MW129.24 g/mol
LogP1.79
Rot. Bonds

About 5-methyl-1-tritioazocane

5-methyl-1-tritioazocane (PubChem CID 58530018) has the molecular formula C8H17N and a molecular weight of 129.24 g/mol. Its IUPAC name is 5-methyl-1-tritioazocane.

Molecular Properties

Compound Name5-methyl-1-tritioazocane
PubChem CID58530018
Molecular FormulaC8H17N
Molecular Weight129.24 g/mol
Exact Mass129.14
IUPAC Name5-methyl-1-tritioazocane
SMILES[3H]N1CCCC(C)CCC1
InChIInChI=1S/C8H17N/c1-8-4-2-6-9-7-3-5-8/h8-9H,2-7H2,1H3/i/hT
InChIKeyICNQUAIHDUOZGU-MNYXATJNSA-N
XLogP1.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.24
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-tritioazocane?
The IUPAC name of 5-methyl-1-tritioazocane (CID 58530018) is 5-methyl-1-tritioazocane.
What is the SMILES notation for 5-methyl-1-tritioazocane?
The canonical SMILES for 5-methyl-1-tritioazocane is [3H]N1CCCC(C)CCC1.
What is the InChIKey of 5-methyl-1-tritioazocane?
The InChIKey is ICNQUAIHDUOZGU-MNYXATJNSA-N. The full InChI is InChI=1S/C8H17N/c1-8-4-2-6-9-7-3-5-8/h8-9H,2-7H2,1H3/i/hT.
What are the key properties of 5-methyl-1-tritioazocane?
5-methyl-1-tritioazocane has a molecular weight of 129.24 g/mol, XLogP of 1.79, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-tritioazocane is sourced from PubChem (CID 58530018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).