2-[8-(dicyanomethylidene)-2-(1-methylpyridin-1-ium-2-yl)-3-pyridin-2-ylquinoxalin-5-ylidene]propanedinitrile

C25H13N8+ — CID 10099612

IUPAC2-[8-(dicyanomethylidene)-2-(1-methylpyridin-1-ium-2-yl)-3-pyridin-2-ylquinoxalin-5-ylidene]propanedinitrile
SMILESC[n+]1ccccc1-c1nc2c(=C(C#N)C#N)ccc(=C(C#N)C#N)c2nc1-c1ccccn1
InChIInChI=1S/C25H13N8/c1-33-11-5-3-7-21(33)25-24(20-6-2-4-10-30-20)31-22-18(16(12-26)13-27)8-9-19(23(22)32-25)17(14-28)15-29/h2-11H,1H3/q+1
InChIKeyYZTKWVHCQXTCSA-UHFFFAOYSA-N
MW425.44 g/mol
LogP1.58
Rot. Bonds2

About 2-[8-(dicyanomethylidene)-2-(1-methylpyridin-1-ium-2-yl)-3-pyridin-2-ylquinoxalin-5-ylidene]propanedinitrile

2-[8-(dicyanomethylidene)-2-(1-methylpyridin-1-ium-2-yl)-3-pyridin-2-ylquinoxalin-5-ylidene]propanedinitrile (PubChem CID 10099612) has the molecular formula C25H13N8+ and a molecular weight of 425.44 g/mol. Its IUPAC name is 2-[8-(dicyanomethylidene)-2-(1-methylpyridin-1-ium-2-yl)-3-pyridin-2-ylquinoxalin-5-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[8-(dicyanomethylidene)-2-(1-methylpyridin-1-ium-2-yl)-3-pyridin-2-ylquinoxalin-5-ylidene]propanedinitrile
PubChem CID10099612
Molecular FormulaC25H13N8+
Molecular Weight425.44 g/mol
Exact Mass425.13
IUPAC Name2-[8-(dicyanomethylidene)-2-(1-methylpyridin-1-ium-2-yl)-3-pyridin-2-ylquinoxalin-5-ylidene]propanedinitrile
SMILESC[n+]1ccccc1-c1nc2c(=C(C#N)C#N)ccc(=C(C#N)C#N)c2nc1-c1ccccn1
InChIInChI=1S/C25H13N8/c1-33-11-5-3-7-21(33)25-24(20-6-2-4-10-30-20)31-22-18(16(12-26)13-27)8-9-19(23(22)32-25)17(14-28)15-29/h2-11H,1H3/q+1
InChIKeyYZTKWVHCQXTCSA-UHFFFAOYSA-N
XLogP1.58
TPSA137.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-2-(8-pyridin-2-ylnaphthalen-1-yl)pyridin-1-ium
CID 10574322
1-methyl-2-(3-methyl-5-pyridin-2-ylphenyl)pyridin-1-ium
CID 145489374
5,8-dimethyl-2,3-dipyridin-2-ylquinoxaline
CID 21026689
6,7-dimethyl-2-(1-oxidopyridin-1-ium-2-yl)-3-pyridin-2-ylquinoxaline
CID 11843201
1-methyl-2-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium dichloride
CID 69331009
5,8-diphenyl-2,3-dipyridin-2-ylquinoxaline
CID 58161745
2,4,6-tris(1-methylpyridin-1-ium-2-yl)-1,3,5-triazine triiodide
CID 153315437
4-[3,5-bis(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-2,6-bis(1-methanidylpyridin-1-ium-2-yl)pyridine
CID 140589217
5,10-bis[bis(4-methoxyphenyl)methylidene]-2,3-dipyridin-2-ylbenzo[g]quinoxaline
CID 122209982
2-(dimethylamino)-4-pyridin-2-ylpyrimidine-5-carbonitrile
CID 73439061
4,5-dimethyl-6-pyridin-2-ylpyridine-2,3-dicarbonitrile
CID 18716383
5-methyl-4-(1-methylpyridin-1-ium-2-yl)pyrimidine
CID 123928207

Frequently Asked Questions

What is the IUPAC name of 2-[8-(dicyanomethylidene)-2-(1-methylpyridin-1-ium-2-yl)-3-pyridin-2-ylquinoxalin-5-ylidene]propanedinitrile?
The IUPAC name of 2-[8-(dicyanomethylidene)-2-(1-methylpyridin-1-ium-2-yl)-3-pyridin-2-ylquinoxalin-5-ylidene]propanedinitrile (CID 10099612) is 2-[8-(dicyanomethylidene)-2-(1-methylpyridin-1-ium-2-yl)-3-pyridin-2-ylquinoxalin-5-ylidene]propanedinitrile.
What is the SMILES notation for 2-[8-(dicyanomethylidene)-2-(1-methylpyridin-1-ium-2-yl)-3-pyridin-2-ylquinoxalin-5-ylidene]propanedinitrile?
The canonical SMILES for 2-[8-(dicyanomethylidene)-2-(1-methylpyridin-1-ium-2-yl)-3-pyridin-2-ylquinoxalin-5-ylidene]propanedinitrile is C[n+]1ccccc1-c1nc2c(=C(C#N)C#N)ccc(=C(C#N)C#N)c2nc1-c1ccccn1.
What is the InChIKey of 2-[8-(dicyanomethylidene)-2-(1-methylpyridin-1-ium-2-yl)-3-pyridin-2-ylquinoxalin-5-ylidene]propanedinitrile?
The InChIKey is YZTKWVHCQXTCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H13N8/c1-33-11-5-3-7-21(33)25-24(20-6-2-4-10-30-20)31-22-18(16(12-26)13-27)8-9-19(23(22)32-25)17(14-28)15-29/h2-11H,1H3/q+1.
What are the key properties of 2-[8-(dicyanomethylidene)-2-(1-methylpyridin-1-ium-2-yl)-3-pyridin-2-ylquinoxalin-5-ylidene]propanedinitrile?
2-[8-(dicyanomethylidene)-2-(1-methylpyridin-1-ium-2-yl)-3-pyridin-2-ylquinoxalin-5-ylidene]propanedinitrile has a molecular weight of 425.44 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(dicyanomethylidene)-2-(1-methylpyridin-1-ium-2-yl)-3-pyridin-2-ylquinoxalin-5-ylidene]propanedinitrile is sourced from PubChem (CID 10099612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).