1-iodo-1,4,7,10-tetrazacyclododecane

C8H19IN4 — CID 163701704

IUPAC1-iodo-1,4,7,10-tetrazacyclododecane
SMILESIN1CCNCCNCCNCC1
InChIInChI=1S/C8H19IN4/c9-13-7-5-11-3-1-10-2-4-12-6-8-13/h10-12H,1-8H2
InChIKeyKBOKIJJWDNXFHU-UHFFFAOYSA-N
MW298.17 g/mol
LogP-0.58
Rot. Bonds

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

1-iodo-1,4,7,10-tetrazacyclododecane (PubChem CID 163701704) has the molecular formula C8H19IN4 and a molecular weight of 298.17 g/mol. Its IUPAC name is 1-iodo-1,4,7,10-tetrazacyclododecane.

Molecular Properties

Compound Name1-iodo-1,4,7,10-tetrazacyclododecane
PubChem CID163701704
Molecular FormulaC8H19IN4
Molecular Weight298.17 g/mol
Exact Mass298.07
IUPAC Name1-iodo-1,4,7,10-tetrazacyclododecane
SMILESIN1CCNCCNCCNCC1
InChIInChI=1S/C8H19IN4/c9-13-7-5-11-3-1-10-2-4-12-6-8-13/h10-12H,1-8H2
InChIKeyKBOKIJJWDNXFHU-UHFFFAOYSA-N
XLogP-0.58
TPSA39.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.17
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-iodo-1,4,7,10-tetrazacyclododecane?
The IUPAC name of 1-iodo-1,4,7,10-tetrazacyclododecane (CID 163701704) is 1-iodo-1,4,7,10-tetrazacyclododecane.
What is the SMILES notation for 1-iodo-1,4,7,10-tetrazacyclododecane?
The canonical SMILES for 1-iodo-1,4,7,10-tetrazacyclododecane is IN1CCNCCNCCNCC1.
What is the InChIKey of 1-iodo-1,4,7,10-tetrazacyclododecane?
The InChIKey is KBOKIJJWDNXFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19IN4/c9-13-7-5-11-3-1-10-2-4-12-6-8-13/h10-12H,1-8H2.
What are the key properties of 1-iodo-1,4,7,10-tetrazacyclododecane?
1-iodo-1,4,7,10-tetrazacyclododecane has a molecular weight of 298.17 g/mol, XLogP of -0.58, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-1,4,7,10-tetrazacyclododecane is sourced from PubChem (CID 163701704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).