3-azabicyclo[6.6.6]icosane

C19H37N — CID 91578749

IUPAC3-azabicyclo[6.6.6]icosane
SMILESC1CCCC2CCCCCCC(CC1)CCCCNC2
InChIInChI=1S/C19H37N/c1-3-7-14-19-15-8-4-2-6-12-18(11-5-1)13-9-10-16-20-17-19/h18-20H,1-17H2
InChIKeyMGIOIYYNKFABRD-UHFFFAOYSA-N
MW279.51 g/mol
LogP5.69
Rot. Bonds

About 3-azabicyclo[6.6.6]icosane

3-azabicyclo[6.6.6]icosane (PubChem CID 91578749) has the molecular formula C19H37N and a molecular weight of 279.51 g/mol. Its IUPAC name is 3-azabicyclo[6.6.6]icosane.

Molecular Properties

Compound Name3-azabicyclo[6.6.6]icosane
PubChem CID91578749
Molecular FormulaC19H37N
Molecular Weight279.51 g/mol
Exact Mass279.29
IUPAC Name3-azabicyclo[6.6.6]icosane
SMILESC1CCCC2CCCCCCC(CC1)CCCCNC2
InChIInChI=1S/C19H37N/c1-3-7-14-19-15-8-4-2-6-12-18(11-5-1)13-9-10-16-20-17-19/h18-20H,1-17H2
InChIKeyMGIOIYYNKFABRD-UHFFFAOYSA-N
XLogP5.69
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.51
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-azabicyclo[6.6.6]icosane?
The IUPAC name of 3-azabicyclo[6.6.6]icosane (CID 91578749) is 3-azabicyclo[6.6.6]icosane.
What is the SMILES notation for 3-azabicyclo[6.6.6]icosane?
The canonical SMILES for 3-azabicyclo[6.6.6]icosane is C1CCCC2CCCCCCC(CC1)CCCCNC2.
What is the InChIKey of 3-azabicyclo[6.6.6]icosane?
The InChIKey is MGIOIYYNKFABRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N/c1-3-7-14-19-15-8-4-2-6-12-18(11-5-1)13-9-10-16-20-17-19/h18-20H,1-17H2.
What are the key properties of 3-azabicyclo[6.6.6]icosane?
3-azabicyclo[6.6.6]icosane has a molecular weight of 279.51 g/mol, XLogP of 5.69, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azabicyclo[6.6.6]icosane is sourced from PubChem (CID 91578749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).