1,8-diazabicyclo[6.6.5]nonadeca-4,11-diyne

C17H26N2 — CID 5251480

IUPAC1,8-diazabicyclo[6.6.5]nonadeca-4,11-diyne
SMILESC1#CCCN2CCC#CCCN(CC1)CCCCC2
InChIInChI=1S/C17H26N2/c1-2-7-13-19-15-9-4-3-8-14-18(12-6-1)16-10-5-11-17-19/h5-17H2
InChIKeyFGJUTUIYNYPZOC-UHFFFAOYSA-N
MW258.41 g/mol
LogP2.36
Rot. Bonds

About 1,8-diazabicyclo[6.6.5]nonadeca-4,11-diyne

1,8-diazabicyclo[6.6.5]nonadeca-4,11-diyne (PubChem CID 5251480) has the molecular formula C17H26N2 and a molecular weight of 258.41 g/mol. Its IUPAC name is 1,8-diazabicyclo[6.6.5]nonadeca-4,11-diyne.

Molecular Properties

Compound Name1,8-diazabicyclo[6.6.5]nonadeca-4,11-diyne
PubChem CID5251480
Molecular FormulaC17H26N2
Molecular Weight258.41 g/mol
Exact Mass258.21
IUPAC Name1,8-diazabicyclo[6.6.5]nonadeca-4,11-diyne
SMILESC1#CCCN2CCC#CCCN(CC1)CCCCC2
InChIInChI=1S/C17H26N2/c1-2-7-13-19-15-9-4-3-8-14-18(12-6-1)16-10-5-11-17-19/h5-17H2
InChIKeyFGJUTUIYNYPZOC-UHFFFAOYSA-N
XLogP2.36
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 52.36
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 1,8-diazabicyclo[6.6.5]nonadeca-4,11-diyne?
The IUPAC name of 1,8-diazabicyclo[6.6.5]nonadeca-4,11-diyne (CID 5251480) is 1,8-diazabicyclo[6.6.5]nonadeca-4,11-diyne.
What is the SMILES notation for 1,8-diazabicyclo[6.6.5]nonadeca-4,11-diyne?
The canonical SMILES for 1,8-diazabicyclo[6.6.5]nonadeca-4,11-diyne is C1#CCCN2CCC#CCCN(CC1)CCCCC2.
What is the InChIKey of 1,8-diazabicyclo[6.6.5]nonadeca-4,11-diyne?
The InChIKey is FGJUTUIYNYPZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2/c1-2-7-13-19-15-9-4-3-8-14-18(12-6-1)16-10-5-11-17-19/h5-17H2.
What are the key properties of 1,8-diazabicyclo[6.6.5]nonadeca-4,11-diyne?
1,8-diazabicyclo[6.6.5]nonadeca-4,11-diyne has a molecular weight of 258.41 g/mol, XLogP of 2.36, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-diazabicyclo[6.6.5]nonadeca-4,11-diyne is sourced from PubChem (CID 5251480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).