cesium (2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]-3,3-dimethylbutanoate

C25H25CsNO2P — CID 154726111

IUPACcesium (2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]-3,3-dimethylbutanoate
SMILESCC(C)(C)[C@H](/N=C/c1ccccc1P(c1ccccc1)c1ccccc1)C(=O)[O-].[Cs+]
InChIInChI=1S/C25H26NO2P.Cs/c1-25(2,3)23(24(27)28)26-18-19-12-10-11-17-22(19)29(20-13-6-4-7-14-20)21-15-8-5-9-16-21;/h4-18,23H,1-3H3,(H,27,28);/q;+1/p-1/b26-18+;/t23-;/m1./s1
InChIKeyAWVFBUWFVUNDRO-CCNYVGMNSA-M
MW535.36 g/mol
LogP0.03
Rot. Bonds6

About cesium (2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]-3,3-dimethylbutanoate

cesium (2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]-3,3-dimethylbutanoate (PubChem CID 154726111) has the molecular formula C25H25CsNO2P and a molecular weight of 535.36 g/mol. Its IUPAC name is cesium (2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]-3,3-dimethylbutanoate.

Molecular Properties

Compound Namecesium (2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]-3,3-dimethylbutanoate
PubChem CID154726111
Molecular FormulaC25H25CsNO2P
Molecular Weight535.36 g/mol
Exact Mass535.07
IUPAC Namecesium (2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]-3,3-dimethylbutanoate
SMILESCC(C)(C)[C@H](/N=C/c1ccccc1P(c1ccccc1)c1ccccc1)C(=O)[O-].[Cs+]
InChIInChI=1S/C25H26NO2P.Cs/c1-25(2,3)23(24(27)28)26-18-19-12-10-11-17-22(19)29(20-13-6-4-7-14-20)21-15-8-5-9-16-21;/h4-18,23H,1-3H3,(H,27,28);/q;+1/p-1/b26-18+;/t23-;/m1./s1
InChIKeyAWVFBUWFVUNDRO-CCNYVGMNSA-M
XLogP0.03
TPSA52.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.36
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sodium (2R)-2-[(2-diphenylphosphanylphenyl)methylideneamino]-3,3-dimethylbutanoate
CID 154725624
sodium 2-[(2-diphenylphosphanylphenyl)methylideneamino]-3,3-dimethylbutanoate
CID 75295063
1-(2-diphenylphosphanylphenyl)-N-[(2R)-2-[(2-diphenylphosphanylphenyl)methylideneamino]-1,2-diphenylethyl]methanimine
CID 59365608
(2S)-N-[(2S)-1-(tert-butylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-2-[(2-diphenylphosphanylphenyl)methylideneamino]-3,3-dimethylbutanamide
CID 134991559
1-(2-diphenylphosphanylphenyl)-N-[(2R)-2-[(2-diphenylphosphanylphenyl)methylideneamino]propyl]methanimine
CID 101057932
(2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]-1,1,3-triphenylpropan-1-ol
CID 24882028
acetic acid;(NE,Z)-N-[(2-diphenylphosphanylphenyl)methylidene]benzenecarbohydrazonic acid;palladium
CID 135466979
(2S)-2-[[3-[3-[[(1S)-1-carboxy-2,2-dimethylpropyl]iminomethyl]-2-hydroxyphenyl]-2-hydroxyphenyl]methylideneamino]-3,3-dimethylbutanoic acid
CID 135512582
tert-butyl (E)-3-(2-diphenylphosphanylphenyl)prop-2-enoate
CID 102157205
(2S,3R)-2-[(2-diphenylphosphanylphenyl)methylideneamino]-N-(4-methoxyphenyl)-3-methylpentanamide
CID 134991202
dimethyl 2-[(2-diphenylphosphanylphenyl)methylidene]propanedioate
CID 102157207
palladium(2+);triphenylphosphane;diacetate
CID 11554889

Frequently Asked Questions

What is the IUPAC name of cesium (2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]-3,3-dimethylbutanoate?
The IUPAC name of cesium (2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]-3,3-dimethylbutanoate (CID 154726111) is cesium (2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]-3,3-dimethylbutanoate.
What is the SMILES notation for cesium (2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]-3,3-dimethylbutanoate?
The canonical SMILES for cesium (2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]-3,3-dimethylbutanoate is CC(C)(C)[C@H](/N=C/c1ccccc1P(c1ccccc1)c1ccccc1)C(=O)[O-].[Cs+].
What is the InChIKey of cesium (2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]-3,3-dimethylbutanoate?
The InChIKey is AWVFBUWFVUNDRO-CCNYVGMNSA-M. The full InChI is InChI=1S/C25H26NO2P.Cs/c1-25(2,3)23(24(27)28)26-18-19-12-10-11-17-22(19)29(20-13-6-4-7-14-20)21-15-8-5-9-16-21;/h4-18,23H,1-3H3,(H,27,28);/q;+1/p-1/b26-18+;/t23-;/m1./s1.
What are the key properties of cesium (2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]-3,3-dimethylbutanoate?
cesium (2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]-3,3-dimethylbutanoate has a molecular weight of 535.36 g/mol, XLogP of 0.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cesium (2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]-3,3-dimethylbutanoate is sourced from PubChem (CID 154726111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).