2,4,6-tris(1-methylpyridin-1-ium-2-yl)-1,3,5-triazine triiodide

C21H21I3N6 — CID 153315437

IUPAC2,4,6-tris(1-methylpyridin-1-ium-2-yl)-1,3,5-triazine triiodide
SMILESC[n+]1ccccc1-c1nc(-c2cccc[n+]2C)nc(-c2cccc[n+]2C)n1.[I-].[I-].[I-]
InChIInChI=1S/C21H21N6.3HI/c1-25-13-7-4-10-16(25)19-22-20(17-11-5-8-14-26(17)2)24-21(23-19)18-12-6-9-15-27(18)3;;;/h4-15H,1-3H3;3*1H/q+3;;;/p-3
InChIKeyAKZHQIQKIDOLEZ-UHFFFAOYSA-K
MW738.15 g/mol
LogP-7.64
Rot. Bonds3

About 2,4,6-tris(1-methylpyridin-1-ium-2-yl)-1,3,5-triazine triiodide

2,4,6-tris(1-methylpyridin-1-ium-2-yl)-1,3,5-triazine triiodide (PubChem CID 153315437) has the molecular formula C21H21I3N6 and a molecular weight of 738.15 g/mol. Its IUPAC name is 2,4,6-tris(1-methylpyridin-1-ium-2-yl)-1,3,5-triazine triiodide.

Molecular Properties

Compound Name2,4,6-tris(1-methylpyridin-1-ium-2-yl)-1,3,5-triazine triiodide
PubChem CID153315437
Molecular FormulaC21H21I3N6
Molecular Weight738.15 g/mol
Exact Mass737.90
IUPAC Name2,4,6-tris(1-methylpyridin-1-ium-2-yl)-1,3,5-triazine triiodide
SMILESC[n+]1ccccc1-c1nc(-c2cccc[n+]2C)nc(-c2cccc[n+]2C)n1.[I-].[I-].[I-]
InChIInChI=1S/C21H21N6.3HI/c1-25-13-7-4-10-16(25)19-22-20(17-11-5-8-14-26(17)2)24-21(23-19)18-12-6-9-15-27(18)3;;;/h4-15H,1-3H3;3*1H/q+3;;;/p-3
InChIKeyAKZHQIQKIDOLEZ-UHFFFAOYSA-K
XLogP-7.64
TPSA50.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500738.15
LogP ≤ 5-7.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-2-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium dichloride
CID 69331009
1-methyl-2,6-bis(1-methylpyridin-1-ium-2-yl)pyridin-1-ium
CID 58150990
2-(4-methoxyphenyl)-1-methylpyridin-1-ium iodide
CID 12957521
3,5-bis(1-methylpyridin-1-ium-2-yl)pyridine
CID 145493796
ethane;2-methyl-4-(1-methylpyridin-1-ium-2-yl)pyridine
CID 155692728
1-ethyl-3-(1-methylpyridin-1-ium-2-yl)isoquinoline iodide
CID 13384159
5,10,15,20-tetrakis(1-methylpyridin-1-ium-2-yl)-21,23-dihydroporphyrin;pentahydrochloride
CID 173074153
2-(1-benzothiophen-2-yl)-1-methylpyridin-1-ium
CID 140700210
1-methyl-2-(1-methylnaphthalen-2-yl)pyridin-1-ium
CID 59522858
5-methyl-4-(1-methylpyridin-1-ium-2-yl)pyrimidine
CID 123928207
8-methyl-7-(1-methylpyridin-1-ium-2-yl)isoquinoline
CID 140917887
1-methyl-2-(7-methyl-1-benzofuran-6-yl)pyridin-1-ium
CID 148870416

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris(1-methylpyridin-1-ium-2-yl)-1,3,5-triazine triiodide?
The IUPAC name of 2,4,6-tris(1-methylpyridin-1-ium-2-yl)-1,3,5-triazine triiodide (CID 153315437) is 2,4,6-tris(1-methylpyridin-1-ium-2-yl)-1,3,5-triazine triiodide.
What is the SMILES notation for 2,4,6-tris(1-methylpyridin-1-ium-2-yl)-1,3,5-triazine triiodide?
The canonical SMILES for 2,4,6-tris(1-methylpyridin-1-ium-2-yl)-1,3,5-triazine triiodide is C[n+]1ccccc1-c1nc(-c2cccc[n+]2C)nc(-c2cccc[n+]2C)n1.[I-].[I-].[I-].
What is the InChIKey of 2,4,6-tris(1-methylpyridin-1-ium-2-yl)-1,3,5-triazine triiodide?
The InChIKey is AKZHQIQKIDOLEZ-UHFFFAOYSA-K. The full InChI is InChI=1S/C21H21N6.3HI/c1-25-13-7-4-10-16(25)19-22-20(17-11-5-8-14-26(17)2)24-21(23-19)18-12-6-9-15-27(18)3;;;/h4-15H,1-3H3;3*1H/q+3;;;/p-3.
What are the key properties of 2,4,6-tris(1-methylpyridin-1-ium-2-yl)-1,3,5-triazine triiodide?
2,4,6-tris(1-methylpyridin-1-ium-2-yl)-1,3,5-triazine triiodide has a molecular weight of 738.15 g/mol, XLogP of -7.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris(1-methylpyridin-1-ium-2-yl)-1,3,5-triazine triiodide is sourced from PubChem (CID 153315437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).