Tert-butyl 1-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-1-ium-5-carboxylate

C₁₇H₂₂N₃O₂+ — CID 159027527

About Tert-butyl 1-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-1-ium-5-carboxylate

Tert-butyl 1-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-1-ium-5-carboxylate (PubChem CID 159027527) has the molecular formula C₁₇H₂₂N₃O₂+ and a molecular weight of 300.38 g/mol. Its IUPAC name is tert-butyl 1-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-1-ium-5-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl 1-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-1-ium-5-carboxylate
• PubChem CID: 159027527
• Molecular Formula: C₁₇H₂₂N₃O₂+
• Molecular Weight: 300.38 g/mol
• Exact Mass: 300.17
• IUPAC Name: tert-butyl 1-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-1-ium-5-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCc2c([nH]c[n+]2-c2ccccc2)C1
• InChI: InChI=1S/C17H21N3O2/c1-17(2,3)22-16(21)19-10-9-15-14(11-19)18-12-20(15)13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3/p+1
• InChIKey: KGZHDRIKOALFBV-UHFFFAOYSA-O
• XLogP: 2.58
• TPSA: 49.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	300.38
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 1-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-1-ium-5-carboxylate?

The IUPAC name of Tert-butyl 1-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-1-ium-5-carboxylate (CID 159027527) is tert-butyl 1-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-1-ium-5-carboxylate.

What is the SMILES notation for Tert-butyl 1-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-1-ium-5-carboxylate?

The canonical SMILES for Tert-butyl 1-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-1-ium-5-carboxylate is CC(C)(C)OC(=O)N1CCc2c([nH]c[n+]2-c2ccccc2)C1.

What is the InChIKey of Tert-butyl 1-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-1-ium-5-carboxylate?

The InChIKey is KGZHDRIKOALFBV-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H21N3O2/c1-17(2,3)22-16(21)19-10-9-15-14(11-19)18-12-20(15)13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3/p+1.

What are the key properties of Tert-butyl 1-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-1-ium-5-carboxylate?

Tert-butyl 1-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-1-ium-5-carboxylate has a molecular weight of 300.38 g/mol, XLogP of 2.58, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 1-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-1-ium-5-carboxylate is sourced from PubChem (CID 159027527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159027527 — identifiers, structure, computed properties (public domain)

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