N-[(E)-C-phenyl-N-(trimethylazaniumyl)carbonimidoyl]benzenecarboximidate

C17H19N3O — CID 13104087

IUPACN-[(E)-C-phenyl-N-(trimethylazaniumyl)carbonimidoyl]benzenecarboximidate
SMILESC[N+](C)(C)/N=C(/N=C(\[O-])c1ccccc1)c1ccccc1
InChIInChI=1S/C17H19N3O/c1-20(2,3)19-16(14-10-6-4-7-11-14)18-17(21)15-12-8-5-9-13-15/h4-13H,1-3H3
InChIKeyZHRPMPKKHWYGIY-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.86
Rot. Bonds3

About N-[(E)-C-phenyl-N-(trimethylazaniumyl)carbonimidoyl]benzenecarboximidate

N-[(E)-C-phenyl-N-(trimethylazaniumyl)carbonimidoyl]benzenecarboximidate (PubChem CID 13104087) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is N-[(E)-C-phenyl-N-(trimethylazaniumyl)carbonimidoyl]benzenecarboximidate.

Molecular Properties

Compound NameN-[(E)-C-phenyl-N-(trimethylazaniumyl)carbonimidoyl]benzenecarboximidate
PubChem CID13104087
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC NameN-[(E)-C-phenyl-N-(trimethylazaniumyl)carbonimidoyl]benzenecarboximidate
SMILESC[N+](C)(C)/N=C(/N=C(\[O-])c1ccccc1)c1ccccc1
InChIInChI=1S/C17H19N3O/c1-20(2,3)19-16(14-10-6-4-7-11-14)18-17(21)15-12-8-5-9-13-15/h4-13H,1-3H3
InChIKeyZHRPMPKKHWYGIY-UHFFFAOYSA-N
XLogP1.86
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-C-phenyl-N-(trimethylazaniumyl)carbonimidoyl]benzenecarboximidate?
The IUPAC name of N-[(E)-C-phenyl-N-(trimethylazaniumyl)carbonimidoyl]benzenecarboximidate (CID 13104087) is N-[(E)-C-phenyl-N-(trimethylazaniumyl)carbonimidoyl]benzenecarboximidate.
What is the SMILES notation for N-[(E)-C-phenyl-N-(trimethylazaniumyl)carbonimidoyl]benzenecarboximidate?
The canonical SMILES for N-[(E)-C-phenyl-N-(trimethylazaniumyl)carbonimidoyl]benzenecarboximidate is C[N+](C)(C)/N=C(/N=C(\[O-])c1ccccc1)c1ccccc1.
What is the InChIKey of N-[(E)-C-phenyl-N-(trimethylazaniumyl)carbonimidoyl]benzenecarboximidate?
The InChIKey is ZHRPMPKKHWYGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O/c1-20(2,3)19-16(14-10-6-4-7-11-14)18-17(21)15-12-8-5-9-13-15/h4-13H,1-3H3.
What are the key properties of N-[(E)-C-phenyl-N-(trimethylazaniumyl)carbonimidoyl]benzenecarboximidate?
N-[(E)-C-phenyl-N-(trimethylazaniumyl)carbonimidoyl]benzenecarboximidate has a molecular weight of 281.36 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-C-phenyl-N-(trimethylazaniumyl)carbonimidoyl]benzenecarboximidate is sourced from PubChem (CID 13104087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).