1-azido-7-(7-azido-4-oxoheptoxy)heptan-4-one

C14H24N6O3 — CID 157229574

IUPAC1-azido-7-(7-azido-4-oxoheptoxy)heptan-4-one
SMILES[N-]=[N+]=NCCCC(=O)CCCOCCCC(=O)CCCN=[N+]=[N-]
InChIInChI=1S/C14H24N6O3/c15-19-17-9-1-5-13(21)7-3-11-23-12-4-8-14(22)6-2-10-18-20-16/h1-12H2
InChIKeyATYGIEWQBCTCME-UHFFFAOYSA-N
MW324.39 g/mol
LogP3.88
Rot. Bonds16

About 1-azido-7-(7-azido-4-oxoheptoxy)heptan-4-one

1-azido-7-(7-azido-4-oxoheptoxy)heptan-4-one (PubChem CID 157229574) has the molecular formula C14H24N6O3 and a molecular weight of 324.39 g/mol. Its IUPAC name is 1-azido-7-(7-azido-4-oxoheptoxy)heptan-4-one.

Molecular Properties

Compound Name1-azido-7-(7-azido-4-oxoheptoxy)heptan-4-one
PubChem CID157229574
Molecular FormulaC14H24N6O3
Molecular Weight324.39 g/mol
Exact Mass324.19
IUPAC Name1-azido-7-(7-azido-4-oxoheptoxy)heptan-4-one
SMILES[N-]=[N+]=NCCCC(=O)CCCOCCCC(=O)CCCN=[N+]=[N-]
InChIInChI=1S/C14H24N6O3/c15-19-17-9-1-5-13(21)7-3-11-23-12-4-8-14(22)6-2-10-18-20-16/h1-12H2
InChIKeyATYGIEWQBCTCME-UHFFFAOYSA-N
XLogP3.88
TPSA140.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-azido-7-(7-azido-4-oxoheptoxy)heptan-4-one?
The IUPAC name of 1-azido-7-(7-azido-4-oxoheptoxy)heptan-4-one (CID 157229574) is 1-azido-7-(7-azido-4-oxoheptoxy)heptan-4-one.
What is the SMILES notation for 1-azido-7-(7-azido-4-oxoheptoxy)heptan-4-one?
The canonical SMILES for 1-azido-7-(7-azido-4-oxoheptoxy)heptan-4-one is [N-]=[N+]=NCCCC(=O)CCCOCCCC(=O)CCCN=[N+]=[N-].
What is the InChIKey of 1-azido-7-(7-azido-4-oxoheptoxy)heptan-4-one?
The InChIKey is ATYGIEWQBCTCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N6O3/c15-19-17-9-1-5-13(21)7-3-11-23-12-4-8-14(22)6-2-10-18-20-16/h1-12H2.
What are the key properties of 1-azido-7-(7-azido-4-oxoheptoxy)heptan-4-one?
1-azido-7-(7-azido-4-oxoheptoxy)heptan-4-one has a molecular weight of 324.39 g/mol, XLogP of 3.88, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azido-7-(7-azido-4-oxoheptoxy)heptan-4-one is sourced from PubChem (CID 157229574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).