1-pentyl-1,4,7,10-tetrazacyclododecane

C13H30N4 — CID 10847771

IUPAC1-pentyl-1,4,7,10-tetrazacyclododecane
SMILESCCCCCN1CCNCCNCCNCC1
InChIInChI=1S/C13H30N4/c1-2-3-4-11-17-12-9-15-7-5-14-6-8-16-10-13-17/h14-16H,2-13H2,1H3
InChIKeyABZSKHGAMULSIK-UHFFFAOYSA-N
MW242.41 g/mol
LogP0.26
Rot. Bonds4

About 1-pentyl-1,4,7,10-tetrazacyclododecane

1-pentyl-1,4,7,10-tetrazacyclododecane (PubChem CID 10847771) has the molecular formula C13H30N4 and a molecular weight of 242.41 g/mol. Its IUPAC name is 1-pentyl-1,4,7,10-tetrazacyclododecane.

Molecular Properties

Compound Name1-pentyl-1,4,7,10-tetrazacyclododecane
PubChem CID10847771
Molecular FormulaC13H30N4
Molecular Weight242.41 g/mol
Exact Mass242.25
IUPAC Name1-pentyl-1,4,7,10-tetrazacyclododecane
SMILESCCCCCN1CCNCCNCCNCC1
InChIInChI=1S/C13H30N4/c1-2-3-4-11-17-12-9-15-7-5-14-6-8-16-10-13-17/h14-16H,2-13H2,1H3
InChIKeyABZSKHGAMULSIK-UHFFFAOYSA-N
XLogP0.26
TPSA39.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.41
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-pentyl-1,4,7,10-tetrazacyclododecane?
The IUPAC name of 1-pentyl-1,4,7,10-tetrazacyclododecane (CID 10847771) is 1-pentyl-1,4,7,10-tetrazacyclododecane.
What is the SMILES notation for 1-pentyl-1,4,7,10-tetrazacyclododecane?
The canonical SMILES for 1-pentyl-1,4,7,10-tetrazacyclododecane is CCCCCN1CCNCCNCCNCC1.
What is the InChIKey of 1-pentyl-1,4,7,10-tetrazacyclododecane?
The InChIKey is ABZSKHGAMULSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30N4/c1-2-3-4-11-17-12-9-15-7-5-14-6-8-16-10-13-17/h14-16H,2-13H2,1H3.
What are the key properties of 1-pentyl-1,4,7,10-tetrazacyclododecane?
1-pentyl-1,4,7,10-tetrazacyclododecane has a molecular weight of 242.41 g/mol, XLogP of 0.26, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-1,4,7,10-tetrazacyclododecane is sourced from PubChem (CID 10847771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).