3-(4,4-dimethyl-1,3-dioxido-5-phenylimidazole-1,3-diium-2-yl)pyridine

C16H15N3O2 — CID 14290449

IUPAC3-(4,4-dimethyl-1,3-dioxido-5-phenylimidazole-1,3-diium-2-yl)pyridine
SMILESCC1(C)C(c2ccccc2)=[N+]([O-])C(c2cccnc2)=[N+]1[O-]
InChIInChI=1S/C16H15N3O2/c1-16(2)14(12-7-4-3-5-8-12)18(20)15(19(16)21)13-9-6-10-17-11-13/h3-11H,1-2H3
InChIKeyCIBAMKREIAACLI-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.13
Rot. Bonds2

About 3-(4,4-dimethyl-1,3-dioxido-5-phenylimidazole-1,3-diium-2-yl)pyridine

3-(4,4-dimethyl-1,3-dioxido-5-phenylimidazole-1,3-diium-2-yl)pyridine (PubChem CID 14290449) has the molecular formula C16H15N3O2 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-(4,4-dimethyl-1,3-dioxido-5-phenylimidazole-1,3-diium-2-yl)pyridine.

Molecular Properties

Compound Name3-(4,4-dimethyl-1,3-dioxido-5-phenylimidazole-1,3-diium-2-yl)pyridine
PubChem CID14290449
Molecular FormulaC16H15N3O2
Molecular Weight281.31 g/mol
Exact Mass281.12
IUPAC Name3-(4,4-dimethyl-1,3-dioxido-5-phenylimidazole-1,3-diium-2-yl)pyridine
SMILESCC1(C)C(c2ccccc2)=[N+]([O-])C(c2cccnc2)=[N+]1[O-]
InChIInChI=1S/C16H15N3O2/c1-16(2)14(12-7-4-3-5-8-12)18(20)15(19(16)21)13-9-6-10-17-11-13/h3-11H,1-2H3
InChIKeyCIBAMKREIAACLI-UHFFFAOYSA-N
XLogP2.13
TPSA65.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(4,4-dimethyl-1,3-dioxido-5-phenylimidazole-1,3-diium-2-yl)pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-dimethyl-1,3-dioxido-5-phenylimidazole-1,3-diium-2-yl)pyridine?
The IUPAC name of 3-(4,4-dimethyl-1,3-dioxido-5-phenylimidazole-1,3-diium-2-yl)pyridine (CID 14290449) is 3-(4,4-dimethyl-1,3-dioxido-5-phenylimidazole-1,3-diium-2-yl)pyridine.
What is the SMILES notation for 3-(4,4-dimethyl-1,3-dioxido-5-phenylimidazole-1,3-diium-2-yl)pyridine?
The canonical SMILES for 3-(4,4-dimethyl-1,3-dioxido-5-phenylimidazole-1,3-diium-2-yl)pyridine is CC1(C)C(c2ccccc2)=[N+]([O-])C(c2cccnc2)=[N+]1[O-].
What is the InChIKey of 3-(4,4-dimethyl-1,3-dioxido-5-phenylimidazole-1,3-diium-2-yl)pyridine?
The InChIKey is CIBAMKREIAACLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-16(2)14(12-7-4-3-5-8-12)18(20)15(19(16)21)13-9-6-10-17-11-13/h3-11H,1-2H3.
What are the key properties of 3-(4,4-dimethyl-1,3-dioxido-5-phenylimidazole-1,3-diium-2-yl)pyridine?
3-(4,4-dimethyl-1,3-dioxido-5-phenylimidazole-1,3-diium-2-yl)pyridine has a molecular weight of 281.31 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-dimethyl-1,3-dioxido-5-phenylimidazole-1,3-diium-2-yl)pyridine is sourced from PubChem (CID 14290449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).