3-(3-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium-2-yl)pyridine

C16H17N3O2 — CID 2850564

IUPAC3-(3-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium-2-yl)pyridine
SMILESCC1(C)C(c2ccccc2)=[N+]([O-])C(c2cccnc2)N1O
InChIInChI=1S/C16H17N3O2/c1-16(2)14(12-7-4-3-5-8-12)18(20)15(19(16)21)13-9-6-10-17-11-13/h3-11,15,21H,1-2H3
InChIKeyOPUUMDUTTFSISZ-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.56
Rot. Bonds2

About 3-(3-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium-2-yl)pyridine

3-(3-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium-2-yl)pyridine (PubChem CID 2850564) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-(3-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium-2-yl)pyridine.

Molecular Properties

Compound Name3-(3-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium-2-yl)pyridine
PubChem CID2850564
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name3-(3-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium-2-yl)pyridine
SMILESCC1(C)C(c2ccccc2)=[N+]([O-])C(c2cccnc2)N1O
InChIInChI=1S/C16H17N3O2/c1-16(2)14(12-7-4-3-5-8-12)18(20)15(19(16)21)13-9-6-10-17-11-13/h3-11,15,21H,1-2H3
InChIKeyOPUUMDUTTFSISZ-UHFFFAOYSA-N
XLogP2.56
TPSA62.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium-2-yl)pyridine?
The IUPAC name of 3-(3-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium-2-yl)pyridine (CID 2850564) is 3-(3-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium-2-yl)pyridine.
What is the SMILES notation for 3-(3-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium-2-yl)pyridine?
The canonical SMILES for 3-(3-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium-2-yl)pyridine is CC1(C)C(c2ccccc2)=[N+]([O-])C(c2cccnc2)N1O.
What is the InChIKey of 3-(3-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium-2-yl)pyridine?
The InChIKey is OPUUMDUTTFSISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-16(2)14(12-7-4-3-5-8-12)18(20)15(19(16)21)13-9-6-10-17-11-13/h3-11,15,21H,1-2H3.
What are the key properties of 3-(3-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium-2-yl)pyridine?
3-(3-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium-2-yl)pyridine has a molecular weight of 283.33 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium-2-yl)pyridine is sourced from PubChem (CID 2850564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).