tert-butyl-[(3,5-ditert-butyl-2-hydroxyphenyl)methylidene]azanium

C19H32NO+ — CID 143106572

IUPACtert-butyl-[(3,5-ditert-butyl-2-hydroxyphenyl)methylidene]azanium
SMILESCC(C)(C)/[NH+]=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C19H31NO/c1-17(2,3)14-10-13(12-20-19(7,8)9)16(21)15(11-14)18(4,5)6/h10-12,21H,1-9H3/p+1/b20-12+
InChIKeySUJSHKNDXCXOKD-UDWIEESQSA-O
MW290.47 g/mol
LogP3.29
Rot. Bonds1

About tert-butyl-[(3,5-ditert-butyl-2-hydroxyphenyl)methylidene]azanium

tert-butyl-[(3,5-ditert-butyl-2-hydroxyphenyl)methylidene]azanium (PubChem CID 143106572) has the molecular formula C19H32NO+ and a molecular weight of 290.47 g/mol. Its IUPAC name is tert-butyl-[(3,5-ditert-butyl-2-hydroxyphenyl)methylidene]azanium.

Molecular Properties

Compound Nametert-butyl-[(3,5-ditert-butyl-2-hydroxyphenyl)methylidene]azanium
PubChem CID143106572
Molecular FormulaC19H32NO+
Molecular Weight290.47 g/mol
Exact Mass290.25
IUPAC Nametert-butyl-[(3,5-ditert-butyl-2-hydroxyphenyl)methylidene]azanium
SMILESCC(C)(C)/[NH+]=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C19H31NO/c1-17(2,3)14-10-13(12-20-19(7,8)9)16(21)15(11-14)18(4,5)6/h10-12,21H,1-9H3/p+1/b20-12+
InChIKeySUJSHKNDXCXOKD-UDWIEESQSA-O
XLogP3.29
TPSA34.20 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.47
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3,5-ditert-butyl-2-hydroxyphenyl)methylidene]azanium?
The IUPAC name of tert-butyl-[(3,5-ditert-butyl-2-hydroxyphenyl)methylidene]azanium (CID 143106572) is tert-butyl-[(3,5-ditert-butyl-2-hydroxyphenyl)methylidene]azanium.
What is the SMILES notation for tert-butyl-[(3,5-ditert-butyl-2-hydroxyphenyl)methylidene]azanium?
The canonical SMILES for tert-butyl-[(3,5-ditert-butyl-2-hydroxyphenyl)methylidene]azanium is CC(C)(C)/[NH+]=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1O.
What is the InChIKey of tert-butyl-[(3,5-ditert-butyl-2-hydroxyphenyl)methylidene]azanium?
The InChIKey is SUJSHKNDXCXOKD-UDWIEESQSA-O. The full InChI is InChI=1S/C19H31NO/c1-17(2,3)14-10-13(12-20-19(7,8)9)16(21)15(11-14)18(4,5)6/h10-12,21H,1-9H3/p+1/b20-12+.
What are the key properties of tert-butyl-[(3,5-ditert-butyl-2-hydroxyphenyl)methylidene]azanium?
tert-butyl-[(3,5-ditert-butyl-2-hydroxyphenyl)methylidene]azanium has a molecular weight of 290.47 g/mol, XLogP of 3.29, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3,5-ditert-butyl-2-hydroxyphenyl)methylidene]azanium is sourced from PubChem (CID 143106572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).