[2-[3-(3-benzamidopyridin-1-ium-1-yl)quinoxalin-2-yl]-2-cyanoethenylidene]azanide

C23H14N6O — CID 135492650

IUPAC[2-[3-(3-benzamidopyridin-1-ium-1-yl)quinoxalin-2-yl]-2-cyanoethenylidene]azanide
SMILESN#CC(=C=[N-])c1nc2ccccc2nc1-[n+]1cccc(NC(=O)c2ccccc2)c1
InChIInChI=1S/C23H14N6O/c24-13-17(14-25)21-22(28-20-11-5-4-10-19(20)27-21)29-12-6-9-18(15-29)26-23(30)16-7-2-1-3-8-16/h1-12,15H,(H,26,30)
InChIKeyICAAARZPNMZRHO-UHFFFAOYSA-N
MW390.41 g/mol
LogP3.30
Rot. Bonds4

About [2-[3-(3-benzamidopyridin-1-ium-1-yl)quinoxalin-2-yl]-2-cyanoethenylidene]azanide

[2-[3-(3-benzamidopyridin-1-ium-1-yl)quinoxalin-2-yl]-2-cyanoethenylidene]azanide (PubChem CID 135492650) has the molecular formula C23H14N6O and a molecular weight of 390.41 g/mol. Its IUPAC name is [2-[3-(3-benzamidopyridin-1-ium-1-yl)quinoxalin-2-yl]-2-cyanoethenylidene]azanide.

Molecular Properties

Compound Name[2-[3-(3-benzamidopyridin-1-ium-1-yl)quinoxalin-2-yl]-2-cyanoethenylidene]azanide
PubChem CID135492650
Molecular FormulaC23H14N6O
Molecular Weight390.41 g/mol
Exact Mass390.12
IUPAC Name[2-[3-(3-benzamidopyridin-1-ium-1-yl)quinoxalin-2-yl]-2-cyanoethenylidene]azanide
SMILESN#CC(=C=[N-])c1nc2ccccc2nc1-[n+]1cccc(NC(=O)c2ccccc2)c1
InChIInChI=1S/C23H14N6O/c24-13-17(14-25)21-22(28-20-11-5-4-10-19(20)27-21)29-12-6-9-18(15-29)26-23(30)16-7-2-1-3-8-16/h1-12,15H,(H,26,30)
InChIKeyICAAARZPNMZRHO-UHFFFAOYSA-N
XLogP3.30
TPSA104.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-benzamidopyridin-1-ium-1-yl)quinoxalin-2-yl]-2-cyanoethenylidene]azanide?
The IUPAC name of [2-[3-(3-benzamidopyridin-1-ium-1-yl)quinoxalin-2-yl]-2-cyanoethenylidene]azanide (CID 135492650) is [2-[3-(3-benzamidopyridin-1-ium-1-yl)quinoxalin-2-yl]-2-cyanoethenylidene]azanide.
What is the SMILES notation for [2-[3-(3-benzamidopyridin-1-ium-1-yl)quinoxalin-2-yl]-2-cyanoethenylidene]azanide?
The canonical SMILES for [2-[3-(3-benzamidopyridin-1-ium-1-yl)quinoxalin-2-yl]-2-cyanoethenylidene]azanide is N#CC(=C=[N-])c1nc2ccccc2nc1-[n+]1cccc(NC(=O)c2ccccc2)c1.
What is the InChIKey of [2-[3-(3-benzamidopyridin-1-ium-1-yl)quinoxalin-2-yl]-2-cyanoethenylidene]azanide?
The InChIKey is ICAAARZPNMZRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14N6O/c24-13-17(14-25)21-22(28-20-11-5-4-10-19(20)27-21)29-12-6-9-18(15-29)26-23(30)16-7-2-1-3-8-16/h1-12,15H,(H,26,30).
What are the key properties of [2-[3-(3-benzamidopyridin-1-ium-1-yl)quinoxalin-2-yl]-2-cyanoethenylidene]azanide?
[2-[3-(3-benzamidopyridin-1-ium-1-yl)quinoxalin-2-yl]-2-cyanoethenylidene]azanide has a molecular weight of 390.41 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(3-benzamidopyridin-1-ium-1-yl)quinoxalin-2-yl]-2-cyanoethenylidene]azanide is sourced from PubChem (CID 135492650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).