2-(2-phenyl-4-pyridin-1-ium-1-yl-1H-imidazol-5-yl)benzenecarboximidate

C21H16N4O — CID 45028103

IUPAC2-(2-phenyl-4-pyridin-1-ium-1-yl-1H-imidazol-5-yl)benzenecarboximidate
SMILES[H]/N=C(/[O-])c1ccccc1-c1[nH]c(-c2ccccc2)nc1-[n+]1ccccc1
InChIInChI=1S/C21H16N4O/c22-19(26)17-12-6-5-11-16(17)18-21(25-13-7-2-8-14-25)24-20(23-18)15-9-3-1-4-10-15/h1-14H,(H2-,22,23,24,26)
InChIKeyDJDIZFSBOOMXMV-UHFFFAOYSA-N
MW340.39 g/mol
LogP2.71
Rot. Bonds4

About 2-(2-phenyl-4-pyridin-1-ium-1-yl-1H-imidazol-5-yl)benzenecarboximidate

2-(2-phenyl-4-pyridin-1-ium-1-yl-1H-imidazol-5-yl)benzenecarboximidate (PubChem CID 45028103) has the molecular formula C21H16N4O and a molecular weight of 340.39 g/mol. Its IUPAC name is 2-(2-phenyl-4-pyridin-1-ium-1-yl-1H-imidazol-5-yl)benzenecarboximidate.

Molecular Properties

Compound Name2-(2-phenyl-4-pyridin-1-ium-1-yl-1H-imidazol-5-yl)benzenecarboximidate
PubChem CID45028103
Molecular FormulaC21H16N4O
Molecular Weight340.39 g/mol
Exact Mass340.13
IUPAC Name2-(2-phenyl-4-pyridin-1-ium-1-yl-1H-imidazol-5-yl)benzenecarboximidate
SMILES[H]/N=C(/[O-])c1ccccc1-c1[nH]c(-c2ccccc2)nc1-[n+]1ccccc1
InChIInChI=1S/C21H16N4O/c22-19(26)17-12-6-5-11-16(17)18-21(25-13-7-2-8-14-25)24-20(23-18)15-9-3-1-4-10-15/h1-14H,(H2-,22,23,24,26)
InChIKeyDJDIZFSBOOMXMV-UHFFFAOYSA-N
XLogP2.71
TPSA79.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-(2-phenyl-4-pyridin-1-ium-1-yl-1H-imidazol-5-yl)benzenecarboximidate?
The IUPAC name of 2-(2-phenyl-4-pyridin-1-ium-1-yl-1H-imidazol-5-yl)benzenecarboximidate (CID 45028103) is 2-(2-phenyl-4-pyridin-1-ium-1-yl-1H-imidazol-5-yl)benzenecarboximidate.
What is the SMILES notation for 2-(2-phenyl-4-pyridin-1-ium-1-yl-1H-imidazol-5-yl)benzenecarboximidate?
The canonical SMILES for 2-(2-phenyl-4-pyridin-1-ium-1-yl-1H-imidazol-5-yl)benzenecarboximidate is [H]/N=C(/[O-])c1ccccc1-c1[nH]c(-c2ccccc2)nc1-[n+]1ccccc1.
What is the InChIKey of 2-(2-phenyl-4-pyridin-1-ium-1-yl-1H-imidazol-5-yl)benzenecarboximidate?
The InChIKey is DJDIZFSBOOMXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O/c22-19(26)17-12-6-5-11-16(17)18-21(25-13-7-2-8-14-25)24-20(23-18)15-9-3-1-4-10-15/h1-14H,(H2-,22,23,24,26).
What are the key properties of 2-(2-phenyl-4-pyridin-1-ium-1-yl-1H-imidazol-5-yl)benzenecarboximidate?
2-(2-phenyl-4-pyridin-1-ium-1-yl-1H-imidazol-5-yl)benzenecarboximidate has a molecular weight of 340.39 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenyl-4-pyridin-1-ium-1-yl-1H-imidazol-5-yl)benzenecarboximidate is sourced from PubChem (CID 45028103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).