N'-benzyl-N-(3-cyano-1,4-dioxidoquinoxaline-1,4-diium-2-yl)methanimidamide

C17H13N5O2 — CID 139224983

IUPACN'-benzyl-N-(3-cyano-1,4-dioxidoquinoxaline-1,4-diium-2-yl)methanimidamide
SMILESN#Cc1c(N/C=N/Cc2ccccc2)[n+]([O-])c2ccccc2[n+]1[O-]
InChIInChI=1S/C17H13N5O2/c18-10-16-17(20-12-19-11-13-6-2-1-3-7-13)22(24)15-9-5-4-8-14(15)21(16)23/h1-9,12H,11H2,(H,19,20)
InChIKeyZHDAHLHXCVFPMF-UHFFFAOYSA-N
MW319.32 g/mol
LogP1.62
Rot. Bonds4

About N'-benzyl-N-(3-cyano-1,4-dioxidoquinoxaline-1,4-diium-2-yl)methanimidamide

N'-benzyl-N-(3-cyano-1,4-dioxidoquinoxaline-1,4-diium-2-yl)methanimidamide (PubChem CID 139224983) has the molecular formula C17H13N5O2 and a molecular weight of 319.32 g/mol. Its IUPAC name is N'-benzyl-N-(3-cyano-1,4-dioxidoquinoxaline-1,4-diium-2-yl)methanimidamide.

Molecular Properties

Compound NameN'-benzyl-N-(3-cyano-1,4-dioxidoquinoxaline-1,4-diium-2-yl)methanimidamide
PubChem CID139224983
Molecular FormulaC17H13N5O2
Molecular Weight319.32 g/mol
Exact Mass319.11
IUPAC NameN'-benzyl-N-(3-cyano-1,4-dioxidoquinoxaline-1,4-diium-2-yl)methanimidamide
SMILESN#Cc1c(N/C=N/Cc2ccccc2)[n+]([O-])c2ccccc2[n+]1[O-]
InChIInChI=1S/C17H13N5O2/c18-10-16-17(20-12-19-11-13-6-2-1-3-7-13)22(24)15-9-5-4-8-14(15)21(16)23/h1-9,12H,11H2,(H,19,20)
InChIKeyZHDAHLHXCVFPMF-UHFFFAOYSA-N
XLogP1.62
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N-(3-cyano-1,4-dioxidoquinoxaline-1,4-diium-2-yl)methanimidamide?
The IUPAC name of N'-benzyl-N-(3-cyano-1,4-dioxidoquinoxaline-1,4-diium-2-yl)methanimidamide (CID 139224983) is N'-benzyl-N-(3-cyano-1,4-dioxidoquinoxaline-1,4-diium-2-yl)methanimidamide.
What is the SMILES notation for N'-benzyl-N-(3-cyano-1,4-dioxidoquinoxaline-1,4-diium-2-yl)methanimidamide?
The canonical SMILES for N'-benzyl-N-(3-cyano-1,4-dioxidoquinoxaline-1,4-diium-2-yl)methanimidamide is N#Cc1c(N/C=N/Cc2ccccc2)[n+]([O-])c2ccccc2[n+]1[O-].
What is the InChIKey of N'-benzyl-N-(3-cyano-1,4-dioxidoquinoxaline-1,4-diium-2-yl)methanimidamide?
The InChIKey is ZHDAHLHXCVFPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O2/c18-10-16-17(20-12-19-11-13-6-2-1-3-7-13)22(24)15-9-5-4-8-14(15)21(16)23/h1-9,12H,11H2,(H,19,20).
What are the key properties of N'-benzyl-N-(3-cyano-1,4-dioxidoquinoxaline-1,4-diium-2-yl)methanimidamide?
N'-benzyl-N-(3-cyano-1,4-dioxidoquinoxaline-1,4-diium-2-yl)methanimidamide has a molecular weight of 319.32 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N-(3-cyano-1,4-dioxidoquinoxaline-1,4-diium-2-yl)methanimidamide is sourced from PubChem (CID 139224983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).