2-[3-(3-ethylpyridin-1-ium-1-yl)-1H-quinoxalin-2-ylidene]propanedinitrile

C18H14N5+ — CID 25333941

IUPAC2-[3-(3-ethylpyridin-1-ium-1-yl)-1H-quinoxalin-2-ylidene]propanedinitrile
SMILESCCc1ccc[n+](C2=Nc3ccccc3NC2=C(C#N)C#N)c1
InChIInChI=1S/C18H14N5/c1-2-13-6-5-9-23(12-13)18-17(14(10-19)11-20)21-15-7-3-4-8-16(15)22-18/h3-9,12,21H,2H2,1H3/q+1
InChIKeyQTUCVGDPCXYPMR-UHFFFAOYSA-N
MW300.35 g/mol
LogP2.84
Rot. Bonds1

About 2-[3-(3-ethylpyridin-1-ium-1-yl)-1H-quinoxalin-2-ylidene]propanedinitrile

2-[3-(3-ethylpyridin-1-ium-1-yl)-1H-quinoxalin-2-ylidene]propanedinitrile (PubChem CID 25333941) has the molecular formula C18H14N5+ and a molecular weight of 300.35 g/mol. Its IUPAC name is 2-[3-(3-ethylpyridin-1-ium-1-yl)-1H-quinoxalin-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-(3-ethylpyridin-1-ium-1-yl)-1H-quinoxalin-2-ylidene]propanedinitrile
PubChem CID25333941
Molecular FormulaC18H14N5+
Molecular Weight300.35 g/mol
Exact Mass300.12
IUPAC Name2-[3-(3-ethylpyridin-1-ium-1-yl)-1H-quinoxalin-2-ylidene]propanedinitrile
SMILESCCc1ccc[n+](C2=Nc3ccccc3NC2=C(C#N)C#N)c1
InChIInChI=1S/C18H14N5/c1-2-13-6-5-9-23(12-13)18-17(14(10-19)11-20)21-15-7-3-4-8-16(15)22-18/h3-9,12,21H,2H2,1H3/q+1
InChIKeyQTUCVGDPCXYPMR-UHFFFAOYSA-N
XLogP2.84
TPSA75.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-ethylpyridin-1-ium-1-yl)-1H-quinoxalin-2-ylidene]propanedinitrile?
The IUPAC name of 2-[3-(3-ethylpyridin-1-ium-1-yl)-1H-quinoxalin-2-ylidene]propanedinitrile (CID 25333941) is 2-[3-(3-ethylpyridin-1-ium-1-yl)-1H-quinoxalin-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-(3-ethylpyridin-1-ium-1-yl)-1H-quinoxalin-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-(3-ethylpyridin-1-ium-1-yl)-1H-quinoxalin-2-ylidene]propanedinitrile is CCc1ccc[n+](C2=Nc3ccccc3NC2=C(C#N)C#N)c1.
What is the InChIKey of 2-[3-(3-ethylpyridin-1-ium-1-yl)-1H-quinoxalin-2-ylidene]propanedinitrile?
The InChIKey is QTUCVGDPCXYPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N5/c1-2-13-6-5-9-23(12-13)18-17(14(10-19)11-20)21-15-7-3-4-8-16(15)22-18/h3-9,12,21H,2H2,1H3/q+1.
What are the key properties of 2-[3-(3-ethylpyridin-1-ium-1-yl)-1H-quinoxalin-2-ylidene]propanedinitrile?
2-[3-(3-ethylpyridin-1-ium-1-yl)-1H-quinoxalin-2-ylidene]propanedinitrile has a molecular weight of 300.35 g/mol, XLogP of 2.84, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-ethylpyridin-1-ium-1-yl)-1H-quinoxalin-2-ylidene]propanedinitrile is sourced from PubChem (CID 25333941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).