N-tert-butyl-1-(1-hydroxy-2,2,5,5-tetramethyl-3-oxidoimidazol-3-ium-4-yl)methanimine oxide

C12H23N3O3 — CID 135802550

IUPACN-tert-butyl-1-(1-hydroxy-2,2,5,5-tetramethyl-3-oxidoimidazol-3-ium-4-yl)methanimine oxide
SMILESCC1(C)C(/C=[N+](\[O-])C(C)(C)C)=[N+]([O-])C(C)(C)N1O
InChIInChI=1S/C12H23N3O3/c1-10(2,3)13(16)8-9-11(4,5)15(18)12(6,7)14(9)17/h8,18H,1-7H3/b13-8-
InChIKeyCCNSJLIQHAGWRJ-JYRVWZFOSA-N
MW257.33 g/mol
LogP1.54
Rot. Bonds1

About N-tert-butyl-1-(1-hydroxy-2,2,5,5-tetramethyl-3-oxidoimidazol-3-ium-4-yl)methanimine oxide

N-tert-butyl-1-(1-hydroxy-2,2,5,5-tetramethyl-3-oxidoimidazol-3-ium-4-yl)methanimine oxide (PubChem CID 135802550) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is N-tert-butyl-1-(1-hydroxy-2,2,5,5-tetramethyl-3-oxidoimidazol-3-ium-4-yl)methanimine oxide.

Molecular Properties

Compound NameN-tert-butyl-1-(1-hydroxy-2,2,5,5-tetramethyl-3-oxidoimidazol-3-ium-4-yl)methanimine oxide
PubChem CID135802550
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC NameN-tert-butyl-1-(1-hydroxy-2,2,5,5-tetramethyl-3-oxidoimidazol-3-ium-4-yl)methanimine oxide
SMILESCC1(C)C(/C=[N+](\[O-])C(C)(C)C)=[N+]([O-])C(C)(C)N1O
InChIInChI=1S/C12H23N3O3/c1-10(2,3)13(16)8-9-11(4,5)15(18)12(6,7)14(9)17/h8,18H,1-7H3/b13-8-
InChIKeyCCNSJLIQHAGWRJ-JYRVWZFOSA-N
XLogP1.54
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-tert-butyl-1-(1-hydroxy-2,2,5,5-tetramethyl-3-oxidoimidazol-3-ium-4-yl)methanimine oxide?
The IUPAC name of N-tert-butyl-1-(1-hydroxy-2,2,5,5-tetramethyl-3-oxidoimidazol-3-ium-4-yl)methanimine oxide (CID 135802550) is N-tert-butyl-1-(1-hydroxy-2,2,5,5-tetramethyl-3-oxidoimidazol-3-ium-4-yl)methanimine oxide.
What is the SMILES notation for N-tert-butyl-1-(1-hydroxy-2,2,5,5-tetramethyl-3-oxidoimidazol-3-ium-4-yl)methanimine oxide?
The canonical SMILES for N-tert-butyl-1-(1-hydroxy-2,2,5,5-tetramethyl-3-oxidoimidazol-3-ium-4-yl)methanimine oxide is CC1(C)C(/C=[N+](\[O-])C(C)(C)C)=[N+]([O-])C(C)(C)N1O.
What is the InChIKey of N-tert-butyl-1-(1-hydroxy-2,2,5,5-tetramethyl-3-oxidoimidazol-3-ium-4-yl)methanimine oxide?
The InChIKey is CCNSJLIQHAGWRJ-JYRVWZFOSA-N. The full InChI is InChI=1S/C12H23N3O3/c1-10(2,3)13(16)8-9-11(4,5)15(18)12(6,7)14(9)17/h8,18H,1-7H3/b13-8-.
What are the key properties of N-tert-butyl-1-(1-hydroxy-2,2,5,5-tetramethyl-3-oxidoimidazol-3-ium-4-yl)methanimine oxide?
N-tert-butyl-1-(1-hydroxy-2,2,5,5-tetramethyl-3-oxidoimidazol-3-ium-4-yl)methanimine oxide has a molecular weight of 257.33 g/mol, XLogP of 1.54, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-(1-hydroxy-2,2,5,5-tetramethyl-3-oxidoimidazol-3-ium-4-yl)methanimine oxide is sourced from PubChem (CID 135802550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).