1,4-diazabicyclo[2.2.2]octane;7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene

C18H24N4+2 — CID 67820954

IUPAC1,4-diazabicyclo[2.2.2]octane;7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene
SMILESC1CN2CCN1CC2.c1cc[n+]2c(c1)-c1cccc[n+]1CC2
InChIInChI=1S/C12H12N2.C6H12N2/c1-3-7-13-9-10-14-8-4-2-6-12(14)11(13)5-1;1-2-8-5-3-7(1)4-6-8/h1-8H,9-10H2;1-6H2/q+2;
InChIKeyTXYCEFZLVAETKL-UHFFFAOYSA-N
MW296.42 g/mol
LogP0.56
Rot. Bonds

About 1,4-diazabicyclo[2.2.2]octane;7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene

1,4-diazabicyclo[2.2.2]octane;7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene (PubChem CID 67820954) has the molecular formula C18H24N4+2 and a molecular weight of 296.42 g/mol. Its IUPAC name is 1,4-diazabicyclo[2.2.2]octane;7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene.

Molecular Properties

Compound Name1,4-diazabicyclo[2.2.2]octane;7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene
PubChem CID67820954
Molecular FormulaC18H24N4+2
Molecular Weight296.42 g/mol
Exact Mass296.20
IUPAC Name1,4-diazabicyclo[2.2.2]octane;7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene
SMILESC1CN2CCN1CC2.c1cc[n+]2c(c1)-c1cccc[n+]1CC2
InChIInChI=1S/C12H12N2.C6H12N2/c1-3-7-13-9-10-14-8-4-2-6-12(14)11(13)5-1;1-2-8-5-3-7(1)4-6-8/h1-8H,9-10H2;1-6H2/q+2;
InChIKeyTXYCEFZLVAETKL-UHFFFAOYSA-N
XLogP0.56
TPSA14.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-diazabicyclo[2.2.2]octane;7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene?
The IUPAC name of 1,4-diazabicyclo[2.2.2]octane;7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene (CID 67820954) is 1,4-diazabicyclo[2.2.2]octane;7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene.
What is the SMILES notation for 1,4-diazabicyclo[2.2.2]octane;7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene?
The canonical SMILES for 1,4-diazabicyclo[2.2.2]octane;7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene is C1CN2CCN1CC2.c1cc[n+]2c(c1)-c1cccc[n+]1CC2.
What is the InChIKey of 1,4-diazabicyclo[2.2.2]octane;7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene?
The InChIKey is TXYCEFZLVAETKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2.C6H12N2/c1-3-7-13-9-10-14-8-4-2-6-12(14)11(13)5-1;1-2-8-5-3-7(1)4-6-8/h1-8H,9-10H2;1-6H2/q+2;.
What are the key properties of 1,4-diazabicyclo[2.2.2]octane;7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene?
1,4-diazabicyclo[2.2.2]octane;7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene has a molecular weight of 296.42 g/mol, XLogP of 0.56, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazabicyclo[2.2.2]octane;7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene is sourced from PubChem (CID 67820954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).