2-(3-butylimidazol-1-ium-1-yl)-N-(2,2,6,6-tetramethyl-1-oxidopiperidin-4-yl)acetamide

C18H32N4O2 — CID 101495930

IUPAC2-(3-butylimidazol-1-ium-1-yl)-N-(2,2,6,6-tetramethyl-1-oxidopiperidin-4-yl)acetamide
SMILESCCCCn1cc[n+](CC(=O)NC2CC(C)(C)N([O-])C(C)(C)C2)c1
InChIInChI=1S/C18H32N4O2/c1-6-7-8-20-9-10-21(14-20)13-16(23)19-15-11-17(2,3)22(24)18(4,5)12-15/h9-10,14-15H,6-8,11-13H2,1-5H3,(H,19,23)
InChIKeyPACALEVTZJRAMF-UHFFFAOYSA-N
MW336.48 g/mol
LogP2.21
Rot. Bonds6

About 2-(3-butylimidazol-1-ium-1-yl)-N-(2,2,6,6-tetramethyl-1-oxidopiperidin-4-yl)acetamide

2-(3-butylimidazol-1-ium-1-yl)-N-(2,2,6,6-tetramethyl-1-oxidopiperidin-4-yl)acetamide (PubChem CID 101495930) has the molecular formula C18H32N4O2 and a molecular weight of 336.48 g/mol. Its IUPAC name is 2-(3-butylimidazol-1-ium-1-yl)-N-(2,2,6,6-tetramethyl-1-oxidopiperidin-4-yl)acetamide.

Molecular Properties

Compound Name2-(3-butylimidazol-1-ium-1-yl)-N-(2,2,6,6-tetramethyl-1-oxidopiperidin-4-yl)acetamide
PubChem CID101495930
Molecular FormulaC18H32N4O2
Molecular Weight336.48 g/mol
Exact Mass336.25
IUPAC Name2-(3-butylimidazol-1-ium-1-yl)-N-(2,2,6,6-tetramethyl-1-oxidopiperidin-4-yl)acetamide
SMILESCCCCn1cc[n+](CC(=O)NC2CC(C)(C)N([O-])C(C)(C)C2)c1
InChIInChI=1S/C18H32N4O2/c1-6-7-8-20-9-10-21(14-20)13-16(23)19-15-11-17(2,3)22(24)18(4,5)12-15/h9-10,14-15H,6-8,11-13H2,1-5H3,(H,19,23)
InChIKeyPACALEVTZJRAMF-UHFFFAOYSA-N
XLogP2.21
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 52.21
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 2-(3-butylimidazol-1-ium-1-yl)-N-(2,2,6,6-tetramethyl-1-oxidopiperidin-4-yl)acetamide?
The IUPAC name of 2-(3-butylimidazol-1-ium-1-yl)-N-(2,2,6,6-tetramethyl-1-oxidopiperidin-4-yl)acetamide (CID 101495930) is 2-(3-butylimidazol-1-ium-1-yl)-N-(2,2,6,6-tetramethyl-1-oxidopiperidin-4-yl)acetamide.
What is the SMILES notation for 2-(3-butylimidazol-1-ium-1-yl)-N-(2,2,6,6-tetramethyl-1-oxidopiperidin-4-yl)acetamide?
The canonical SMILES for 2-(3-butylimidazol-1-ium-1-yl)-N-(2,2,6,6-tetramethyl-1-oxidopiperidin-4-yl)acetamide is CCCCn1cc[n+](CC(=O)NC2CC(C)(C)N([O-])C(C)(C)C2)c1.
What is the InChIKey of 2-(3-butylimidazol-1-ium-1-yl)-N-(2,2,6,6-tetramethyl-1-oxidopiperidin-4-yl)acetamide?
The InChIKey is PACALEVTZJRAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O2/c1-6-7-8-20-9-10-21(14-20)13-16(23)19-15-11-17(2,3)22(24)18(4,5)12-15/h9-10,14-15H,6-8,11-13H2,1-5H3,(H,19,23).
What are the key properties of 2-(3-butylimidazol-1-ium-1-yl)-N-(2,2,6,6-tetramethyl-1-oxidopiperidin-4-yl)acetamide?
2-(3-butylimidazol-1-ium-1-yl)-N-(2,2,6,6-tetramethyl-1-oxidopiperidin-4-yl)acetamide has a molecular weight of 336.48 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butylimidazol-1-ium-1-yl)-N-(2,2,6,6-tetramethyl-1-oxidopiperidin-4-yl)acetamide is sourced from PubChem (CID 101495930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).