2-pyridin-1-ium-1-yl-N-[(E)-[4-[(E)-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]methyl]phenyl]methylideneamino]acetamide

C22H22N6O2+2 — CID 10388398

IUPAC2-pyridin-1-ium-1-yl-N-[(E)-[4-[(E)-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]methyl]phenyl]methylideneamino]acetamide
SMILESO=C(C[n+]1ccccc1)N/N=C/c1ccc(/C=N/NC(=O)C[n+]2ccccc2)cc1
InChIInChI=1S/C22H20N6O2/c29-21(17-27-11-3-1-4-12-27)25-23-15-19-7-9-20(10-8-19)16-24-26-22(30)18-28-13-5-2-6-14-28/h1-16H,17-18H2/p+2
InChIKeyNXRLTJHVRANPCV-UHFFFAOYSA-P
MW402.46 g/mol
LogP0.56
Rot. Bonds8

About 2-pyridin-1-ium-1-yl-N-[(E)-[4-[(E)-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]methyl]phenyl]methylideneamino]acetamide

2-pyridin-1-ium-1-yl-N-[(E)-[4-[(E)-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]methyl]phenyl]methylideneamino]acetamide (PubChem CID 10388398) has the molecular formula C22H22N6O2+2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 2-pyridin-1-ium-1-yl-N-[(E)-[4-[(E)-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]methyl]phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-pyridin-1-ium-1-yl-N-[(E)-[4-[(E)-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]methyl]phenyl]methylideneamino]acetamide
PubChem CID10388398
Molecular FormulaC22H22N6O2+2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name2-pyridin-1-ium-1-yl-N-[(E)-[4-[(E)-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]methyl]phenyl]methylideneamino]acetamide
SMILESO=C(C[n+]1ccccc1)N/N=C/c1ccc(/C=N/NC(=O)C[n+]2ccccc2)cc1
InChIInChI=1S/C22H20N6O2/c29-21(17-27-11-3-1-4-12-27)25-23-15-19-7-9-20(10-8-19)16-24-26-22(30)18-28-13-5-2-6-14-28/h1-16H,17-18H2/p+2
InChIKeyNXRLTJHVRANPCV-UHFFFAOYSA-P
XLogP0.56
TPSA90.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-Benzyl-1-piperazinyl)-N'-(1-(4-pyridinyl)ethylidene)acetohydrazide
CID 9617944
2-(4-benzylpiperazin-1-yl)-N'-[2-[bis(pyridin-2-ylmethyl)amino]acetyl]acetohydrazide
CID 71770185
(E)-N'-(4-methylbenzylidene)-2-morpholino-2-(pyridin-4-yl)acetohydrazide
CID 9666097
N'-(4-pyridinylmethylene)-2-(4-toluidino)acetohydrazide
CID 9593998
N'-(2-Phenylethyl)-N-[2-(4-phenylpiperazin-1-YL)-2-(pyridin-3-YL)ethyl]ethanediamide
CID 16017378
Neurinostat
CID 73707550
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-[(E)-1-pyridin-4-ylethylideneamino]acetamide
CID 5514364
N-[2-oxo-2-[(2E)-2-(pyridin-3-ylmethylidene)hydrazinyl]ethyl]-2,2-diphenylacetamide
CID 6881889
2-[4-(2-chlorobenzyl)piperazin-1-yl]-N'-[(E)-pyridin-2-ylmethylidene]acetohydrazide
CID 6887785
N-[(E)-(4-chlorophenyl)methyleneamino]-2-pyridin-1-ium-1-yl-acetamide
CID 9574238
1-(2-{(2E)-2-[(2-Chlorophenyl)methylidene]hydrazinyl}-2-oxoethyl)pyridin-1-ium chloride
CID 16447884
N-((1E)-2-(4-pyridyl)-1-azavinyl)-2-(phenylamino)acetamide
CID 9579814

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-1-ium-1-yl-N-[(E)-[4-[(E)-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]methyl]phenyl]methylideneamino]acetamide?
The IUPAC name of 2-pyridin-1-ium-1-yl-N-[(E)-[4-[(E)-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]methyl]phenyl]methylideneamino]acetamide (CID 10388398) is 2-pyridin-1-ium-1-yl-N-[(E)-[4-[(E)-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]methyl]phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-pyridin-1-ium-1-yl-N-[(E)-[4-[(E)-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]methyl]phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-pyridin-1-ium-1-yl-N-[(E)-[4-[(E)-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]methyl]phenyl]methylideneamino]acetamide is O=C(C[n+]1ccccc1)N/N=C/c1ccc(/C=N/NC(=O)C[n+]2ccccc2)cc1.
What is the InChIKey of 2-pyridin-1-ium-1-yl-N-[(E)-[4-[(E)-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]methyl]phenyl]methylideneamino]acetamide?
The InChIKey is NXRLTJHVRANPCV-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H20N6O2/c29-21(17-27-11-3-1-4-12-27)25-23-15-19-7-9-20(10-8-19)16-24-26-22(30)18-28-13-5-2-6-14-28/h1-16H,17-18H2/p+2.
What are the key properties of 2-pyridin-1-ium-1-yl-N-[(E)-[4-[(E)-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]methyl]phenyl]methylideneamino]acetamide?
2-pyridin-1-ium-1-yl-N-[(E)-[4-[(E)-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]methyl]phenyl]methylideneamino]acetamide has a molecular weight of 402.46 g/mol, XLogP of 0.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-1-ium-1-yl-N-[(E)-[4-[(E)-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]methyl]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 10388398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).