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

C17H22N3O2+ — CID 159027527

IUPACtert-butyl 1-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-1-ium-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c([nH]c[n+]2-c2ccccc2)C1
InChIInChI=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
InChIKeyKGZHDRIKOALFBV-UHFFFAOYSA-O
MW300.38 g/mol
LogP2.58
Rot. Bonds1

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 Nametert-butyl 1-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-1-ium-5-carboxylate
PubChem CID159027527
Molecular FormulaC17H22N3O2+
Molecular Weight300.38 g/mol
Exact Mass300.17
IUPAC Nametert-butyl 1-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-1-ium-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c([nH]c[n+]2-c2ccccc2)C1
InChIInChI=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
InChIKeyKGZHDRIKOALFBV-UHFFFAOYSA-O
XLogP2.58
TPSA49.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 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).