3-methanidyl-6-methyl-6-aza-3-azoniabicyclo[3.2.2]nonane

C9H18N2 — CID 58935495

IUPAC3-methanidyl-6-methyl-6-aza-3-azoniabicyclo[3.2.2]nonane
SMILES[CH2-][NH+]1CC2CCC(C1)N(C)C2
InChIInChI=1S/C9H18N2/c1-10-5-8-3-4-9(7-10)11(2)6-8/h8-10H,1,3-7H2,2H3
InChIKeyWWRIOCOKMSTXSO-UHFFFAOYSA-N
MW154.26 g/mol
LogP-0.61
Rot. Bonds

About 3-methanidyl-6-methyl-6-aza-3-azoniabicyclo[3.2.2]nonane

3-methanidyl-6-methyl-6-aza-3-azoniabicyclo[3.2.2]nonane (PubChem CID 58935495) has the molecular formula C9H18N2 and a molecular weight of 154.26 g/mol. Its IUPAC name is 3-methanidyl-6-methyl-6-aza-3-azoniabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name3-methanidyl-6-methyl-6-aza-3-azoniabicyclo[3.2.2]nonane
PubChem CID58935495
Molecular FormulaC9H18N2
Molecular Weight154.26 g/mol
Exact Mass154.15
IUPAC Name3-methanidyl-6-methyl-6-aza-3-azoniabicyclo[3.2.2]nonane
SMILES[CH2-][NH+]1CC2CCC(C1)N(C)C2
InChIInChI=1S/C9H18N2/c1-10-5-8-3-4-9(7-10)11(2)6-8/h8-10H,1,3-7H2,2H3
InChIKeyWWRIOCOKMSTXSO-UHFFFAOYSA-N
XLogP-0.61
TPSA7.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.26
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-6-methyl-6-aza-3-azoniabicyclo[3.2.2]nonane?
The IUPAC name of 3-methanidyl-6-methyl-6-aza-3-azoniabicyclo[3.2.2]nonane (CID 58935495) is 3-methanidyl-6-methyl-6-aza-3-azoniabicyclo[3.2.2]nonane.
What is the SMILES notation for 3-methanidyl-6-methyl-6-aza-3-azoniabicyclo[3.2.2]nonane?
The canonical SMILES for 3-methanidyl-6-methyl-6-aza-3-azoniabicyclo[3.2.2]nonane is [CH2-][NH+]1CC2CCC(C1)N(C)C2.
What is the InChIKey of 3-methanidyl-6-methyl-6-aza-3-azoniabicyclo[3.2.2]nonane?
The InChIKey is WWRIOCOKMSTXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2/c1-10-5-8-3-4-9(7-10)11(2)6-8/h8-10H,1,3-7H2,2H3.
What are the key properties of 3-methanidyl-6-methyl-6-aza-3-azoniabicyclo[3.2.2]nonane?
3-methanidyl-6-methyl-6-aza-3-azoniabicyclo[3.2.2]nonane has a molecular weight of 154.26 g/mol, XLogP of -0.61, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methanidyl-6-methyl-6-aza-3-azoniabicyclo[3.2.2]nonane is sourced from PubChem (CID 58935495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).