N-tert-butyl-1-(2,2,5,5-tetramethyl-3-oxido-1H-imidazol-3-ium-4-yl)methanimine

C12H23N3O — CID 12513353

IUPACN-tert-butyl-1-(2,2,5,5-tetramethyl-3-oxido-1H-imidazol-3-ium-4-yl)methanimine
SMILESCC(C)(C)/N=C/C1=[N+]([O-])C(C)(C)NC1(C)C
InChIInChI=1S/C12H23N3O/c1-10(2,3)13-8-9-11(4,5)14-12(6,7)15(9)16/h8,14H,1-7H3/b13-8+
InChIKeyMXFRKWQSNLAZCA-MDWZMJQESA-N
MW225.34 g/mol
LogP1.92
Rot. Bonds1

About N-tert-butyl-1-(2,2,5,5-tetramethyl-3-oxido-1H-imidazol-3-ium-4-yl)methanimine

N-tert-butyl-1-(2,2,5,5-tetramethyl-3-oxido-1H-imidazol-3-ium-4-yl)methanimine (PubChem CID 12513353) has the molecular formula C12H23N3O and a molecular weight of 225.34 g/mol. Its IUPAC name is N-tert-butyl-1-(2,2,5,5-tetramethyl-3-oxido-1H-imidazol-3-ium-4-yl)methanimine.

Molecular Properties

Compound NameN-tert-butyl-1-(2,2,5,5-tetramethyl-3-oxido-1H-imidazol-3-ium-4-yl)methanimine
PubChem CID12513353
Molecular FormulaC12H23N3O
Molecular Weight225.34 g/mol
Exact Mass225.18
IUPAC NameN-tert-butyl-1-(2,2,5,5-tetramethyl-3-oxido-1H-imidazol-3-ium-4-yl)methanimine
SMILESCC(C)(C)/N=C/C1=[N+]([O-])C(C)(C)NC1(C)C
InChIInChI=1S/C12H23N3O/c1-10(2,3)13-8-9-11(4,5)14-12(6,7)15(9)16/h8,14H,1-7H3/b13-8+
InChIKeyMXFRKWQSNLAZCA-MDWZMJQESA-N
XLogP1.92
TPSA50.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-(2,2,5,5-tetramethyl-3-oxido-1H-imidazol-3-ium-4-yl)methanimine?
The IUPAC name of N-tert-butyl-1-(2,2,5,5-tetramethyl-3-oxido-1H-imidazol-3-ium-4-yl)methanimine (CID 12513353) is N-tert-butyl-1-(2,2,5,5-tetramethyl-3-oxido-1H-imidazol-3-ium-4-yl)methanimine.
What is the SMILES notation for N-tert-butyl-1-(2,2,5,5-tetramethyl-3-oxido-1H-imidazol-3-ium-4-yl)methanimine?
The canonical SMILES for N-tert-butyl-1-(2,2,5,5-tetramethyl-3-oxido-1H-imidazol-3-ium-4-yl)methanimine is CC(C)(C)/N=C/C1=[N+]([O-])C(C)(C)NC1(C)C.
What is the InChIKey of N-tert-butyl-1-(2,2,5,5-tetramethyl-3-oxido-1H-imidazol-3-ium-4-yl)methanimine?
The InChIKey is MXFRKWQSNLAZCA-MDWZMJQESA-N. The full InChI is InChI=1S/C12H23N3O/c1-10(2,3)13-8-9-11(4,5)14-12(6,7)15(9)16/h8,14H,1-7H3/b13-8+.
What are the key properties of N-tert-butyl-1-(2,2,5,5-tetramethyl-3-oxido-1H-imidazol-3-ium-4-yl)methanimine?
N-tert-butyl-1-(2,2,5,5-tetramethyl-3-oxido-1H-imidazol-3-ium-4-yl)methanimine has a molecular weight of 225.34 g/mol, XLogP of 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-(2,2,5,5-tetramethyl-3-oxido-1H-imidazol-3-ium-4-yl)methanimine is sourced from PubChem (CID 12513353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).