3-methanidyl-3-azoniabicyclo[3.2.2]nonane

C9H17N — CID 140732888

IUPAC3-methanidyl-3-azoniabicyclo[3.2.2]nonane
SMILES[CH2-][NH+]1CC2CCC(CC2)C1
InChIInChI=1S/C9H17N/c1-10-6-8-2-3-9(7-10)5-4-8/h8-10H,1-7H2
InChIKeyBOLNUGYUQASXJF-UHFFFAOYSA-N
MW139.24 g/mol
LogP0.48
Rot. Bonds

About 3-methanidyl-3-azoniabicyclo[3.2.2]nonane

3-methanidyl-3-azoniabicyclo[3.2.2]nonane (PubChem CID 140732888) has the molecular formula C9H17N and a molecular weight of 139.24 g/mol. Its IUPAC name is 3-methanidyl-3-azoniabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name3-methanidyl-3-azoniabicyclo[3.2.2]nonane
PubChem CID140732888
Molecular FormulaC9H17N
Molecular Weight139.24 g/mol
Exact Mass139.14
IUPAC Name3-methanidyl-3-azoniabicyclo[3.2.2]nonane
SMILES[CH2-][NH+]1CC2CCC(CC2)C1
InChIInChI=1S/C9H17N/c1-10-6-8-2-3-9(7-10)5-4-8/h8-10H,1-7H2
InChIKeyBOLNUGYUQASXJF-UHFFFAOYSA-N
XLogP0.48
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.24
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methanidyl-3-azoniabicyclo[3.2.2]nonane?
The IUPAC name of 3-methanidyl-3-azoniabicyclo[3.2.2]nonane (CID 140732888) is 3-methanidyl-3-azoniabicyclo[3.2.2]nonane.
What is the SMILES notation for 3-methanidyl-3-azoniabicyclo[3.2.2]nonane?
The canonical SMILES for 3-methanidyl-3-azoniabicyclo[3.2.2]nonane is [CH2-][NH+]1CC2CCC(CC2)C1.
What is the InChIKey of 3-methanidyl-3-azoniabicyclo[3.2.2]nonane?
The InChIKey is BOLNUGYUQASXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N/c1-10-6-8-2-3-9(7-10)5-4-8/h8-10H,1-7H2.
What are the key properties of 3-methanidyl-3-azoniabicyclo[3.2.2]nonane?
3-methanidyl-3-azoniabicyclo[3.2.2]nonane has a molecular weight of 139.24 g/mol, XLogP of 0.48, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methanidyl-3-azoniabicyclo[3.2.2]nonane is sourced from PubChem (CID 140732888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).