potassium 2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2,2-diphenylacetate

C29H32KNO3 — CID 135477806

IUPACpotassium 2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2,2-diphenylacetate
SMILESCC(C)(C)c1cc(/C=N/C(C(=O)[O-])(c2ccccc2)c2ccccc2)c(O)c(C(C)(C)C)c1.[K+]
InChIInChI=1S/C29H33NO3.K/c1-27(2,3)23-17-20(25(31)24(18-23)28(4,5)6)19-30-29(26(32)33,21-13-9-7-10-14-21)22-15-11-8-12-16-22;/h7-19,31H,1-6H3,(H,32,33);/q;+1/p-1/b30-19+;
InChIKeyZPKNCDGWTMRAKF-QUIZVCAPSA-M
MW481.68 g/mol
LogP2.10
Rot. Bonds5

About potassium 2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2,2-diphenylacetate

potassium 2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2,2-diphenylacetate (PubChem CID 135477806) has the molecular formula C29H32KNO3 and a molecular weight of 481.68 g/mol. Its IUPAC name is potassium 2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2,2-diphenylacetate.

Molecular Properties

Compound Namepotassium 2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2,2-diphenylacetate
PubChem CID135477806
Molecular FormulaC29H32KNO3
Molecular Weight481.68 g/mol
Exact Mass481.20
IUPAC Namepotassium 2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2,2-diphenylacetate
SMILESCC(C)(C)c1cc(/C=N/C(C(=O)[O-])(c2ccccc2)c2ccccc2)c(O)c(C(C)(C)C)c1.[K+]
InChIInChI=1S/C29H33NO3.K/c1-27(2,3)23-17-20(25(31)24(18-23)28(4,5)6)19-30-29(26(32)33,21-13-9-7-10-14-21)22-15-11-8-12-16-22;/h7-19,31H,1-6H3,(H,32,33);/q;+1/p-1/b30-19+;
InChIKeyZPKNCDGWTMRAKF-QUIZVCAPSA-M
XLogP2.10
TPSA72.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.68
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 potassium 2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2,2-diphenylacetate?
The IUPAC name of potassium 2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2,2-diphenylacetate (CID 135477806) is potassium 2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2,2-diphenylacetate.
What is the SMILES notation for potassium 2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2,2-diphenylacetate?
The canonical SMILES for potassium 2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2,2-diphenylacetate is CC(C)(C)c1cc(/C=N/C(C(=O)[O-])(c2ccccc2)c2ccccc2)c(O)c(C(C)(C)C)c1.[K+].
What is the InChIKey of potassium 2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2,2-diphenylacetate?
The InChIKey is ZPKNCDGWTMRAKF-QUIZVCAPSA-M. The full InChI is InChI=1S/C29H33NO3.K/c1-27(2,3)23-17-20(25(31)24(18-23)28(4,5)6)19-30-29(26(32)33,21-13-9-7-10-14-21)22-15-11-8-12-16-22;/h7-19,31H,1-6H3,(H,32,33);/q;+1/p-1/b30-19+;.
What are the key properties of potassium 2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2,2-diphenylacetate?
potassium 2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2,2-diphenylacetate has a molecular weight of 481.68 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2,2-diphenylacetate is sourced from PubChem (CID 135477806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).