3-(1-adamantyl)-3-aza-1-azoniabicyclo[3.3.1]non-1-ene

C17H27N2+ — CID 102224659

IUPAC3-(1-adamantyl)-3-aza-1-azoniabicyclo[3.3.1]non-1-ene
SMILESC1=[N+]2CCCC(CN1C13CC4CC(CC(C4)C1)C3)C2
InChIInChI=1S/C17H27N2/c1-2-13-10-18(3-1)12-19(11-13)17-7-14-4-15(8-17)6-16(5-14)9-17/h12-16H,1-11H2/q+1
InChIKeyYRKBSORRMUVFKL-UHFFFAOYSA-N
MW259.42 g/mol
LogP2.72
Rot. Bonds1

About 3-(1-adamantyl)-3-aza-1-azoniabicyclo[3.3.1]non-1-ene

3-(1-adamantyl)-3-aza-1-azoniabicyclo[3.3.1]non-1-ene (PubChem CID 102224659) has the molecular formula C17H27N2+ and a molecular weight of 259.42 g/mol. Its IUPAC name is 3-(1-adamantyl)-3-aza-1-azoniabicyclo[3.3.1]non-1-ene.

Molecular Properties

Compound Name3-(1-adamantyl)-3-aza-1-azoniabicyclo[3.3.1]non-1-ene
PubChem CID102224659
Molecular FormulaC17H27N2+
Molecular Weight259.42 g/mol
Exact Mass259.22
IUPAC Name3-(1-adamantyl)-3-aza-1-azoniabicyclo[3.3.1]non-1-ene
SMILESC1=[N+]2CCCC(CN1C13CC4CC(CC(C4)C1)C3)C2
InChIInChI=1S/C17H27N2/c1-2-13-10-18(3-1)12-19(11-13)17-7-14-4-15(8-17)6-16(5-14)9-17/h12-16H,1-11H2/q+1
InChIKeyYRKBSORRMUVFKL-UHFFFAOYSA-N
XLogP2.72
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.42
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3-(1-adamantyl)-3-aza-1-azoniabicyclo[3.3.1]non-1-ene?
The IUPAC name of 3-(1-adamantyl)-3-aza-1-azoniabicyclo[3.3.1]non-1-ene (CID 102224659) is 3-(1-adamantyl)-3-aza-1-azoniabicyclo[3.3.1]non-1-ene.
What is the SMILES notation for 3-(1-adamantyl)-3-aza-1-azoniabicyclo[3.3.1]non-1-ene?
The canonical SMILES for 3-(1-adamantyl)-3-aza-1-azoniabicyclo[3.3.1]non-1-ene is C1=[N+]2CCCC(CN1C13CC4CC(CC(C4)C1)C3)C2.
What is the InChIKey of 3-(1-adamantyl)-3-aza-1-azoniabicyclo[3.3.1]non-1-ene?
The InChIKey is YRKBSORRMUVFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N2/c1-2-13-10-18(3-1)12-19(11-13)17-7-14-4-15(8-17)6-16(5-14)9-17/h12-16H,1-11H2/q+1.
What are the key properties of 3-(1-adamantyl)-3-aza-1-azoniabicyclo[3.3.1]non-1-ene?
3-(1-adamantyl)-3-aza-1-azoniabicyclo[3.3.1]non-1-ene has a molecular weight of 259.42 g/mol, XLogP of 2.72, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-3-aza-1-azoniabicyclo[3.3.1]non-1-ene is sourced from PubChem (CID 102224659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).