tert-butyl-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-formylazanium

C20H33N2O2+ — CID 173391386

IUPACtert-butyl-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-formylazanium
SMILESCC(C)(C)c1cc(C=N[NH+](C=O)C(C)(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C20H32N2O2/c1-18(2,3)15-10-14(11-16(17(15)24)19(4,5)6)12-21-22(13-23)20(7,8)9/h10-13,24H,1-9H3/p+1
InChIKeyPRXAAZWQFSICOE-UHFFFAOYSA-O
MW333.50 g/mol
LogP3.16
Rot. Bonds3

About tert-butyl-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-formylazanium

tert-butyl-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-formylazanium (PubChem CID 173391386) has the molecular formula C20H33N2O2+ and a molecular weight of 333.50 g/mol. Its IUPAC name is tert-butyl-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-formylazanium.

Molecular Properties

Compound Nametert-butyl-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-formylazanium
PubChem CID173391386
Molecular FormulaC20H33N2O2+
Molecular Weight333.50 g/mol
Exact Mass333.25
IUPAC Nametert-butyl-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-formylazanium
SMILESCC(C)(C)c1cc(C=N[NH+](C=O)C(C)(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C20H32N2O2/c1-18(2,3)15-10-14(11-16(17(15)24)19(4,5)6)12-21-22(13-23)20(7,8)9/h10-13,24H,1-9H3/p+1
InChIKeyPRXAAZWQFSICOE-UHFFFAOYSA-O
XLogP3.16
TPSA54.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-formylazanium?
The IUPAC name of tert-butyl-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-formylazanium (CID 173391386) is tert-butyl-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-formylazanium.
What is the SMILES notation for tert-butyl-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-formylazanium?
The canonical SMILES for tert-butyl-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-formylazanium is CC(C)(C)c1cc(C=N[NH+](C=O)C(C)(C)C)cc(C(C)(C)C)c1O.
What is the InChIKey of tert-butyl-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-formylazanium?
The InChIKey is PRXAAZWQFSICOE-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H32N2O2/c1-18(2,3)15-10-14(11-16(17(15)24)19(4,5)6)12-21-22(13-23)20(7,8)9/h10-13,24H,1-9H3/p+1.
What are the key properties of tert-butyl-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-formylazanium?
tert-butyl-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-formylazanium has a molecular weight of 333.50 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-formylazanium is sourced from PubChem (CID 173391386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).