1,10-diazabicyclo[8.6.6]docosa-5,13,19-triyne

C20H28N2 — CID 11580230

IUPAC1,10-diazabicyclo[8.6.6]docosa-5,13,19-triyne
SMILESC1#CCCCN2CCC#CCCN(CCC#CCC2)CCC1
InChIInChI=1S/C20H28N2/c1-2-4-10-16-22-19-13-7-5-11-17-21(15-9-3-1)18-12-6-8-14-20-22/h3-4,9-20H2
InChIKeyOXNJEKLXDSWAOQ-UHFFFAOYSA-N
MW296.46 g/mol
LogP2.75
Rot. Bonds

About 1,10-diazabicyclo[8.6.6]docosa-5,13,19-triyne

1,10-diazabicyclo[8.6.6]docosa-5,13,19-triyne (PubChem CID 11580230) has the molecular formula C20H28N2 and a molecular weight of 296.46 g/mol. Its IUPAC name is 1,10-diazabicyclo[8.6.6]docosa-5,13,19-triyne.

Molecular Properties

Compound Name1,10-diazabicyclo[8.6.6]docosa-5,13,19-triyne
PubChem CID11580230
Molecular FormulaC20H28N2
Molecular Weight296.46 g/mol
Exact Mass296.23
IUPAC Name1,10-diazabicyclo[8.6.6]docosa-5,13,19-triyne
SMILESC1#CCCCN2CCC#CCCN(CCC#CCC2)CCC1
InChIInChI=1S/C20H28N2/c1-2-4-10-16-22-19-13-7-5-11-17-21(15-9-3-1)18-12-6-8-14-20-22/h3-4,9-20H2
InChIKeyOXNJEKLXDSWAOQ-UHFFFAOYSA-N
XLogP2.75
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.46
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,10-diazabicyclo[8.6.6]docosa-5,13,19-triyne?
The IUPAC name of 1,10-diazabicyclo[8.6.6]docosa-5,13,19-triyne (CID 11580230) is 1,10-diazabicyclo[8.6.6]docosa-5,13,19-triyne.
What is the SMILES notation for 1,10-diazabicyclo[8.6.6]docosa-5,13,19-triyne?
The canonical SMILES for 1,10-diazabicyclo[8.6.6]docosa-5,13,19-triyne is C1#CCCCN2CCC#CCCN(CCC#CCC2)CCC1.
What is the InChIKey of 1,10-diazabicyclo[8.6.6]docosa-5,13,19-triyne?
The InChIKey is OXNJEKLXDSWAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2/c1-2-4-10-16-22-19-13-7-5-11-17-21(15-9-3-1)18-12-6-8-14-20-22/h3-4,9-20H2.
What are the key properties of 1,10-diazabicyclo[8.6.6]docosa-5,13,19-triyne?
1,10-diazabicyclo[8.6.6]docosa-5,13,19-triyne has a molecular weight of 296.46 g/mol, XLogP of 2.75, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,10-diazabicyclo[8.6.6]docosa-5,13,19-triyne is sourced from PubChem (CID 11580230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).