1,4-diazido-1-cyclooctylcyclooctane

C16H28N6 — CID 172690474

IUPAC1,4-diazido-1-cyclooctylcyclooctane
SMILES[N-]=[N+]=NC1CCCCC(N=[N+]=[N-])(C2CCCCCCC2)CC1
InChIInChI=1S/C16H28N6/c17-21-19-15-10-6-7-12-16(13-11-15,20-22-18)14-8-4-2-1-3-5-9-14/h14-15H,1-13H2
InChIKeyBPLUAOQDJZIJBE-UHFFFAOYSA-N
MW304.44 g/mol
LogP6.43
Rot. Bonds3

About 1,4-diazido-1-cyclooctylcyclooctane

1,4-diazido-1-cyclooctylcyclooctane (PubChem CID 172690474) has the molecular formula C16H28N6 and a molecular weight of 304.44 g/mol. Its IUPAC name is 1,4-diazido-1-cyclooctylcyclooctane.

Molecular Properties

Compound Name1,4-diazido-1-cyclooctylcyclooctane
PubChem CID172690474
Molecular FormulaC16H28N6
Molecular Weight304.44 g/mol
Exact Mass304.24
IUPAC Name1,4-diazido-1-cyclooctylcyclooctane
SMILES[N-]=[N+]=NC1CCCCC(N=[N+]=[N-])(C2CCCCCCC2)CC1
InChIInChI=1S/C16H28N6/c17-21-19-15-10-6-7-12-16(13-11-15,20-22-18)14-8-4-2-1-3-5-9-14/h14-15H,1-13H2
InChIKeyBPLUAOQDJZIJBE-UHFFFAOYSA-N
XLogP6.43
TPSA97.52 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.44
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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'}

Analyze 1,4-diazido-1-cyclooctylcyclooctane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,4-diazido-1-cyclooctylcyclooctane?
The IUPAC name of 1,4-diazido-1-cyclooctylcyclooctane (CID 172690474) is 1,4-diazido-1-cyclooctylcyclooctane.
What is the SMILES notation for 1,4-diazido-1-cyclooctylcyclooctane?
The canonical SMILES for 1,4-diazido-1-cyclooctylcyclooctane is [N-]=[N+]=NC1CCCCC(N=[N+]=[N-])(C2CCCCCCC2)CC1.
What is the InChIKey of 1,4-diazido-1-cyclooctylcyclooctane?
The InChIKey is BPLUAOQDJZIJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N6/c17-21-19-15-10-6-7-12-16(13-11-15,20-22-18)14-8-4-2-1-3-5-9-14/h14-15H,1-13H2.
What are the key properties of 1,4-diazido-1-cyclooctylcyclooctane?
1,4-diazido-1-cyclooctylcyclooctane has a molecular weight of 304.44 g/mol, XLogP of 6.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazido-1-cyclooctylcyclooctane is sourced from PubChem (CID 172690474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).