1,2,3,6-tetrahydropyridin-1-ium

C5H10N+ — CID 23382766

IUPAC1,2,3,6-tetrahydropyridin-1-ium
SMILESC1=CC[NH2+]CC1
InChIInChI=1S/C5H9N/c1-2-4-6-5-3-1/h1-2,6H,3-5H2/p+1
InChIKeyFTAHXMZRJCZXDL-UHFFFAOYSA-O
MW84.14 g/mol
LogP-0.49
Rot. Bonds

About 1,2,3,6-tetrahydropyridin-1-ium

1,2,3,6-tetrahydropyridin-1-ium (PubChem CID 23382766) has the molecular formula C5H10N+ and a molecular weight of 84.14 g/mol. Its IUPAC name is 1,2,3,6-tetrahydropyridin-1-ium.

Molecular Properties

Compound Name1,2,3,6-tetrahydropyridin-1-ium
PubChem CID23382766
Molecular FormulaC5H10N+
Molecular Weight84.14 g/mol
Exact Mass84.08
IUPAC Name1,2,3,6-tetrahydropyridin-1-ium
SMILESC1=CC[NH2+]CC1
InChIInChI=1S/C5H9N/c1-2-4-6-5-3-1/h1-2,6H,3-5H2/p+1
InChIKeyFTAHXMZRJCZXDL-UHFFFAOYSA-O
XLogP-0.49
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50084.14
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,6-tetrahydropyridin-1-ium?
The IUPAC name of 1,2,3,6-tetrahydropyridin-1-ium (CID 23382766) is 1,2,3,6-tetrahydropyridin-1-ium.
What is the SMILES notation for 1,2,3,6-tetrahydropyridin-1-ium?
The canonical SMILES for 1,2,3,6-tetrahydropyridin-1-ium is C1=CC[NH2+]CC1.
What is the InChIKey of 1,2,3,6-tetrahydropyridin-1-ium?
The InChIKey is FTAHXMZRJCZXDL-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H9N/c1-2-4-6-5-3-1/h1-2,6H,3-5H2/p+1.
What are the key properties of 1,2,3,6-tetrahydropyridin-1-ium?
1,2,3,6-tetrahydropyridin-1-ium has a molecular weight of 84.14 g/mol, XLogP of -0.49, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,6-tetrahydropyridin-1-ium is sourced from PubChem (CID 23382766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).