1-oxido-3-[1,2,2-tris(1-oxidopyridin-1-ium-3-yl)ethenyl]pyridin-1-ium

C22H16N4O4 — CID 177451297

IUPAC1-oxido-3-[1,2,2-tris(1-oxidopyridin-1-ium-3-yl)ethenyl]pyridin-1-ium
SMILES[O-][n+]1cccc(C(=C(c2ccc[n+]([O-])c2)c2ccc[n+]([O-])c2)c2ccc[n+]([O-])c2)c1
InChIInChI=1S/C22H16N4O4/c27-23-9-1-5-17(13-23)21(18-6-2-10-24(28)14-18)22(19-7-3-11-25(29)15-19)20-8-4-12-26(30)16-20/h1-16H
InChIKeyBESGZPIUNPDVEY-UHFFFAOYSA-N
MW400.39 g/mol
LogP1.23
Rot. Bonds4

About 1-oxido-3-[1,2,2-tris(1-oxidopyridin-1-ium-3-yl)ethenyl]pyridin-1-ium

1-oxido-3-[1,2,2-tris(1-oxidopyridin-1-ium-3-yl)ethenyl]pyridin-1-ium (PubChem CID 177451297) has the molecular formula C22H16N4O4 and a molecular weight of 400.39 g/mol. Its IUPAC name is 1-oxido-3-[1,2,2-tris(1-oxidopyridin-1-ium-3-yl)ethenyl]pyridin-1-ium.

Molecular Properties

Compound Name1-oxido-3-[1,2,2-tris(1-oxidopyridin-1-ium-3-yl)ethenyl]pyridin-1-ium
PubChem CID177451297
Molecular FormulaC22H16N4O4
Molecular Weight400.39 g/mol
Exact Mass400.12
IUPAC Name1-oxido-3-[1,2,2-tris(1-oxidopyridin-1-ium-3-yl)ethenyl]pyridin-1-ium
SMILES[O-][n+]1cccc(C(=C(c2ccc[n+]([O-])c2)c2ccc[n+]([O-])c2)c2ccc[n+]([O-])c2)c1
InChIInChI=1S/C22H16N4O4/c27-23-9-1-5-17(13-23)21(18-6-2-10-24(28)14-18)22(19-7-3-11-25(29)15-19)20-8-4-12-26(30)16-20/h1-16H
InChIKeyBESGZPIUNPDVEY-UHFFFAOYSA-N
XLogP1.23
TPSA107.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-methyl-1-oxidopyridin-1-ium-3-carbohydrazide
CID 95931565
1-(1-oxidopyridin-1-ium-3-yl)-2-phenylethanone
CID 13096713
(2,5-dioxopyrrolidin-1-yl) 1-oxidopyridin-1-ium-3-carboxylate
CID 50739417
2-methylpropyl 1-oxidopyridin-1-ium-3-carboxylate
CID 3345050
N-[bis(methylsulfanyl)methylideneamino]-1-oxidopyridin-1-ium-3-carboxamide
CID 71480275
1-oxidopyridin-1-ium-3-amine;hydrochloride
CID 86676284
N-(3-hydroxy-2-pyridinyl)-1-oxidopyridin-1-ium-3-carboxamide
CID 43036246
pentadecyl 1-oxidopyridin-1-ium-3-carboxylate
CID 54279257
N-(2,3-dimethylphenyl)-1-oxidopyridin-1-ium-3-carboxamide
CID 34643793
1-oxidopyridin-1-ium-3-sulfonamide
CID 12684277
N-(2-hydroxy-2-propylpentyl)-1-oxidopyridin-1-ium-3-carboxamide
CID 111485093
1-(1-oxidopyridin-1-ium-3-yl)ethanone;2,4,6-trinitrophenol
CID 44887150

Frequently Asked Questions

What is the IUPAC name of 1-oxido-3-[1,2,2-tris(1-oxidopyridin-1-ium-3-yl)ethenyl]pyridin-1-ium?
The IUPAC name of 1-oxido-3-[1,2,2-tris(1-oxidopyridin-1-ium-3-yl)ethenyl]pyridin-1-ium (CID 177451297) is 1-oxido-3-[1,2,2-tris(1-oxidopyridin-1-ium-3-yl)ethenyl]pyridin-1-ium.
What is the SMILES notation for 1-oxido-3-[1,2,2-tris(1-oxidopyridin-1-ium-3-yl)ethenyl]pyridin-1-ium?
The canonical SMILES for 1-oxido-3-[1,2,2-tris(1-oxidopyridin-1-ium-3-yl)ethenyl]pyridin-1-ium is [O-][n+]1cccc(C(=C(c2ccc[n+]([O-])c2)c2ccc[n+]([O-])c2)c2ccc[n+]([O-])c2)c1.
What is the InChIKey of 1-oxido-3-[1,2,2-tris(1-oxidopyridin-1-ium-3-yl)ethenyl]pyridin-1-ium?
The InChIKey is BESGZPIUNPDVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O4/c27-23-9-1-5-17(13-23)21(18-6-2-10-24(28)14-18)22(19-7-3-11-25(29)15-19)20-8-4-12-26(30)16-20/h1-16H.
What are the key properties of 1-oxido-3-[1,2,2-tris(1-oxidopyridin-1-ium-3-yl)ethenyl]pyridin-1-ium?
1-oxido-3-[1,2,2-tris(1-oxidopyridin-1-ium-3-yl)ethenyl]pyridin-1-ium has a molecular weight of 400.39 g/mol, XLogP of 1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-3-[1,2,2-tris(1-oxidopyridin-1-ium-3-yl)ethenyl]pyridin-1-ium is sourced from PubChem (CID 177451297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).