3H-pyridin-1-ium-5-ylmethanamine

C6H9N2+ — CID 57056736

IUPAC3H-pyridin-1-ium-5-ylmethanamine
SMILESNCC1=CCC=[N+]=C1
InChIInChI=1S/C6H9N2/c7-4-6-2-1-3-8-5-6/h2-3,5H,1,4,7H2/q+1
InChIKeyJALXJPHOAUSRAG-UHFFFAOYSA-N
MW109.15 g/mol
LogP-0.52
Rot. Bonds1

About 3H-pyridin-1-ium-5-ylmethanamine

3H-pyridin-1-ium-5-ylmethanamine (PubChem CID 57056736) has the molecular formula C6H9N2+ and a molecular weight of 109.15 g/mol. Its IUPAC name is 3H-pyridin-1-ium-5-ylmethanamine.

Molecular Properties

Compound Name3H-pyridin-1-ium-5-ylmethanamine
PubChem CID57056736
Molecular FormulaC6H9N2+
Molecular Weight109.15 g/mol
Exact Mass109.08
IUPAC Name3H-pyridin-1-ium-5-ylmethanamine
SMILESNCC1=CCC=[N+]=C1
InChIInChI=1S/C6H9N2/c7-4-6-2-1-3-8-5-6/h2-3,5H,1,4,7H2/q+1
InChIKeyJALXJPHOAUSRAG-UHFFFAOYSA-N
XLogP-0.52
TPSA40.12 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500109.15
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3H-pyridin-1-ium-5-ylmethanamine?
The IUPAC name of 3H-pyridin-1-ium-5-ylmethanamine (CID 57056736) is 3H-pyridin-1-ium-5-ylmethanamine.
What is the SMILES notation for 3H-pyridin-1-ium-5-ylmethanamine?
The canonical SMILES for 3H-pyridin-1-ium-5-ylmethanamine is NCC1=CCC=[N+]=C1.
What is the InChIKey of 3H-pyridin-1-ium-5-ylmethanamine?
The InChIKey is JALXJPHOAUSRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N2/c7-4-6-2-1-3-8-5-6/h2-3,5H,1,4,7H2/q+1.
What are the key properties of 3H-pyridin-1-ium-5-ylmethanamine?
3H-pyridin-1-ium-5-ylmethanamine has a molecular weight of 109.15 g/mol, XLogP of -0.52, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-pyridin-1-ium-5-ylmethanamine is sourced from PubChem (CID 57056736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).