N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-1-oxidopyridin-1-ium-3-carboxamide

C20H26N2O2 — CID 9467825

IUPACN-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-1-oxidopyridin-1-ium-3-carboxamide
SMILESCc1cc(C(C)(C)C)cc(C)c1CCNC(=O)c1ccc[n+]([O-])c1
InChIInChI=1S/C20H26N2O2/c1-14-11-17(20(3,4)5)12-15(2)18(14)8-9-21-19(23)16-7-6-10-22(24)13-16/h6-7,10-13H,8-9H2,1-5H3,(H,21,23)
InChIKeyZFXJWISRCPXSTL-UHFFFAOYSA-N
MW326.44 g/mol
LogP3.21
Rot. Bonds4

About N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-1-oxidopyridin-1-ium-3-carboxamide

N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-1-oxidopyridin-1-ium-3-carboxamide (PubChem CID 9467825) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-1-oxidopyridin-1-ium-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-1-oxidopyridin-1-ium-3-carboxamide
PubChem CID9467825
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC NameN-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-1-oxidopyridin-1-ium-3-carboxamide
SMILESCc1cc(C(C)(C)C)cc(C)c1CCNC(=O)c1ccc[n+]([O-])c1
InChIInChI=1S/C20H26N2O2/c1-14-11-17(20(3,4)5)12-15(2)18(14)8-9-21-19(23)16-7-6-10-22(24)13-16/h6-7,10-13H,8-9H2,1-5H3,(H,21,23)
InChIKeyZFXJWISRCPXSTL-UHFFFAOYSA-N
XLogP3.21
TPSA56.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-1-oxidopyridin-1-ium-3-carboxamide?
The IUPAC name of N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-1-oxidopyridin-1-ium-3-carboxamide (CID 9467825) is N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-1-oxidopyridin-1-ium-3-carboxamide.
What is the SMILES notation for N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-1-oxidopyridin-1-ium-3-carboxamide?
The canonical SMILES for N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-1-oxidopyridin-1-ium-3-carboxamide is Cc1cc(C(C)(C)C)cc(C)c1CCNC(=O)c1ccc[n+]([O-])c1.
What is the InChIKey of N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-1-oxidopyridin-1-ium-3-carboxamide?
The InChIKey is ZFXJWISRCPXSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-14-11-17(20(3,4)5)12-15(2)18(14)8-9-21-19(23)16-7-6-10-22(24)13-16/h6-7,10-13H,8-9H2,1-5H3,(H,21,23).
What are the key properties of N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-1-oxidopyridin-1-ium-3-carboxamide?
N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-1-oxidopyridin-1-ium-3-carboxamide has a molecular weight of 326.44 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-1-oxidopyridin-1-ium-3-carboxamide is sourced from PubChem (CID 9467825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).