3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propan-1-amine

C14H19N3+2 — CID 71375197

IUPAC3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propan-1-amine
SMILESC[n+]1ccc(-c2cc[n+](CCCN)cc2)cc1
InChIInChI=1S/C14H19N3/c1-16-9-3-13(4-10-16)14-5-11-17(12-6-14)8-2-7-15/h3-6,9-12H,2,7-8,15H2,1H3/q+2
InChIKeyYOBXDPRWYTVFFK-UHFFFAOYSA-N
MW229.33 g/mol
LogP0.81
Rot. Bonds4

About 3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propan-1-amine

3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propan-1-amine (PubChem CID 71375197) has the molecular formula C14H19N3+2 and a molecular weight of 229.33 g/mol. Its IUPAC name is 3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propan-1-amine
PubChem CID71375197
Molecular FormulaC14H19N3+2
Molecular Weight229.33 g/mol
Exact Mass229.16
IUPAC Name3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propan-1-amine
SMILESC[n+]1ccc(-c2cc[n+](CCCN)cc2)cc1
InChIInChI=1S/C14H19N3/c1-16-9-3-13(4-10-16)14-5-11-17(12-6-14)8-2-7-15/h3-6,9-12H,2,7-8,15H2,1H3/q+2
InChIKeyYOBXDPRWYTVFFK-UHFFFAOYSA-N
XLogP0.81
TPSA33.78 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propan-1-amine?
The IUPAC name of 3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propan-1-amine (CID 71375197) is 3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propan-1-amine.
What is the SMILES notation for 3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propan-1-amine?
The canonical SMILES for 3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propan-1-amine is C[n+]1ccc(-c2cc[n+](CCCN)cc2)cc1.
What is the InChIKey of 3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propan-1-amine?
The InChIKey is YOBXDPRWYTVFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3/c1-16-9-3-13(4-10-16)14-5-11-17(12-6-14)8-2-7-15/h3-6,9-12H,2,7-8,15H2,1H3/q+2.
What are the key properties of 3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propan-1-amine?
3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propan-1-amine has a molecular weight of 229.33 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propan-1-amine is sourced from PubChem (CID 71375197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).