2,4,6-tri(pyridin-1-ium-4-yl)-1,3,5-triazine trinitrate

C18H15N9O9 — CID 139071466

IUPAC2,4,6-tri(pyridin-1-ium-4-yl)-1,3,5-triazine trinitrate
SMILESO=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].c1cc(-c2nc(-c3cc[nH+]cc3)nc(-c3cc[nH+]cc3)n2)cc[nH+]1
InChIInChI=1S/C18H12N6.3NO3/c1-7-19-8-2-13(1)16-22-17(14-3-9-20-10-4-14)24-18(23-16)15-5-11-21-12-6-15;3*2-1(3)4/h1-12H;;;/q;3*-1/p+3
InChIKeyYPYWUDQBQLQBQZ-UHFFFAOYSA-Q
MW501.37 g/mol
LogP0.60
Rot. Bonds3

About 2,4,6-tri(pyridin-1-ium-4-yl)-1,3,5-triazine trinitrate

2,4,6-tri(pyridin-1-ium-4-yl)-1,3,5-triazine trinitrate (PubChem CID 139071466) has the molecular formula C18H15N9O9 and a molecular weight of 501.37 g/mol. Its IUPAC name is 2,4,6-tri(pyridin-1-ium-4-yl)-1,3,5-triazine trinitrate.

Molecular Properties

Compound Name2,4,6-tri(pyridin-1-ium-4-yl)-1,3,5-triazine trinitrate
PubChem CID139071466
Molecular FormulaC18H15N9O9
Molecular Weight501.37 g/mol
Exact Mass501.10
IUPAC Name2,4,6-tri(pyridin-1-ium-4-yl)-1,3,5-triazine trinitrate
SMILESO=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].c1cc(-c2nc(-c3cc[nH+]cc3)nc(-c3cc[nH+]cc3)n2)cc[nH+]1
InChIInChI=1S/C18H12N6.3NO3/c1-7-19-8-2-13(1)16-22-17(14-3-9-20-10-4-14)24-18(23-16)15-5-11-21-12-6-15;3*2-1(3)4/h1-12H;;;/q;3*-1/p+3
InChIKeyYPYWUDQBQLQBQZ-UHFFFAOYSA-Q
XLogP0.60
TPSA279.69 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.37
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,4,6-Tris(4-pyridyl)-1,3,5-triazine
CID 317666
2,4,6-Tris(1-methyl-1lambda(5)-pyridin-4-yl)-1,3,5-triazine
CID 494189
N2,N4,N6-Tri(pyridin-2-yl)-1,3,5-triazine-2,4,6-triamine
CID 85951515
2,4,6-Tris(3-pyridyl)-1,3,5-triazine
CID 11472427
2,4,6-Tris(2-fluoro-4-pyridinyl)-1,3,5-triazine
CID 156681920
2,4,6-Tris(3-fluoro-4-pyridinyl)-1,3,5-triazine
CID 156681929
2-Pyridin-4-yl-5-(5-pyridin-4-ylpyrimidin-2-yl)pyrimidine
CID 15304357
Hexakis(ethane-1,2-diamine);hexakis(palladium(2+));tetrakis(2,4,6-tripyridin-4-yl-1,3,5-triazine);dodecanitrate
CID 11982523
2,7-Bis(2-pyridylamino)naphthyridine
CID 90849394
Naphthyridinium dichromate
CID 129707107
(2-Pyridinio-2'-pyridyl)amine nitrate hydrate
CID 139066492
bis(2-N,6-N-dipyridin-2-ylpyridine-2,6-diamine);nickel(2+);dinitrate
CID 139071033

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tri(pyridin-1-ium-4-yl)-1,3,5-triazine trinitrate?
The IUPAC name of 2,4,6-tri(pyridin-1-ium-4-yl)-1,3,5-triazine trinitrate (CID 139071466) is 2,4,6-tri(pyridin-1-ium-4-yl)-1,3,5-triazine trinitrate.
What is the SMILES notation for 2,4,6-tri(pyridin-1-ium-4-yl)-1,3,5-triazine trinitrate?
The canonical SMILES for 2,4,6-tri(pyridin-1-ium-4-yl)-1,3,5-triazine trinitrate is O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].c1cc(-c2nc(-c3cc[nH+]cc3)nc(-c3cc[nH+]cc3)n2)cc[nH+]1.
What is the InChIKey of 2,4,6-tri(pyridin-1-ium-4-yl)-1,3,5-triazine trinitrate?
The InChIKey is YPYWUDQBQLQBQZ-UHFFFAOYSA-Q. The full InChI is InChI=1S/C18H12N6.3NO3/c1-7-19-8-2-13(1)16-22-17(14-3-9-20-10-4-14)24-18(23-16)15-5-11-21-12-6-15;3*2-1(3)4/h1-12H;;;/q;3*-1/p+3.
What are the key properties of 2,4,6-tri(pyridin-1-ium-4-yl)-1,3,5-triazine trinitrate?
2,4,6-tri(pyridin-1-ium-4-yl)-1,3,5-triazine trinitrate has a molecular weight of 501.37 g/mol, XLogP of 0.60, 3 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tri(pyridin-1-ium-4-yl)-1,3,5-triazine trinitrate is sourced from PubChem (CID 139071466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).