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

C6H12N3+ — CID 173337166

IUPAC1,2,3,6-tetrahydropyridin-1-ium-1-carboximidamide
SMILES[H]/N=C(\N)[NH+]1CC=CCC1
InChIInChI=1S/C6H11N3/c7-6(8)9-4-2-1-3-5-9/h1-2H,3-5H2,(H3,7,8)/p+1
InChIKeyHIGHKFQTHJHNOS-UHFFFAOYSA-O
MW126.18 g/mol
LogP-1.28
Rot. Bonds

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

1,2,3,6-tetrahydropyridin-1-ium-1-carboximidamide (PubChem CID 173337166) has the molecular formula C6H12N3+ and a molecular weight of 126.18 g/mol. Its IUPAC name is 1,2,3,6-tetrahydropyridin-1-ium-1-carboximidamide.

Molecular Properties

Compound Name1,2,3,6-tetrahydropyridin-1-ium-1-carboximidamide
PubChem CID173337166
Molecular FormulaC6H12N3+
Molecular Weight126.18 g/mol
Exact Mass126.10
IUPAC Name1,2,3,6-tetrahydropyridin-1-ium-1-carboximidamide
SMILES[H]/N=C(\N)[NH+]1CC=CCC1
InChIInChI=1S/C6H11N3/c7-6(8)9-4-2-1-3-5-9/h1-2H,3-5H2,(H3,7,8)/p+1
InChIKeyHIGHKFQTHJHNOS-UHFFFAOYSA-O
XLogP-1.28
TPSA54.31 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.18
LogP ≤ 5-1.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'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-1-carboximidamide?
The IUPAC name of 1,2,3,6-tetrahydropyridin-1-ium-1-carboximidamide (CID 173337166) is 1,2,3,6-tetrahydropyridin-1-ium-1-carboximidamide.
What is the SMILES notation for 1,2,3,6-tetrahydropyridin-1-ium-1-carboximidamide?
The canonical SMILES for 1,2,3,6-tetrahydropyridin-1-ium-1-carboximidamide is [H]/N=C(\N)[NH+]1CC=CCC1.
What is the InChIKey of 1,2,3,6-tetrahydropyridin-1-ium-1-carboximidamide?
The InChIKey is HIGHKFQTHJHNOS-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H11N3/c7-6(8)9-4-2-1-3-5-9/h1-2H,3-5H2,(H3,7,8)/p+1.
What are the key properties of 1,2,3,6-tetrahydropyridin-1-ium-1-carboximidamide?
1,2,3,6-tetrahydropyridin-1-ium-1-carboximidamide has a molecular weight of 126.18 g/mol, XLogP of -1.28, 0 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,6-tetrahydropyridin-1-ium-1-carboximidamide is sourced from PubChem (CID 173337166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).