sodium 2-[(2-diphenylphosphanylphenyl)methylideneamino]-3,3-dimethylbutanoate

C25H25NNaO2P — CID 75295063

IUPACsodium 2-[(2-diphenylphosphanylphenyl)methylideneamino]-3,3-dimethylbutanoate
SMILESCC(C)(C)C(/N=C/c1ccccc1P(c1ccccc1)c1ccccc1)C(=O)[O-].[Na+]
InChIInChI=1S/C25H26NO2P.Na/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+;
InChIKeyZHRLPDTWOAIAKW-DEGQLRSHSA-M
MW425.44 g/mol
LogP0.03
Rot. Bonds6

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

sodium 2-[(2-diphenylphosphanylphenyl)methylideneamino]-3,3-dimethylbutanoate (PubChem CID 75295063) has the molecular formula C25H25NNaO2P and a molecular weight of 425.44 g/mol. Its IUPAC name is sodium 2-[(2-diphenylphosphanylphenyl)methylideneamino]-3,3-dimethylbutanoate.

Molecular Properties

Compound Namesodium 2-[(2-diphenylphosphanylphenyl)methylideneamino]-3,3-dimethylbutanoate
PubChem CID75295063
Molecular FormulaC25H25NNaO2P
Molecular Weight425.44 g/mol
Exact Mass425.15
IUPAC Namesodium 2-[(2-diphenylphosphanylphenyl)methylideneamino]-3,3-dimethylbutanoate
SMILESCC(C)(C)C(/N=C/c1ccccc1P(c1ccccc1)c1ccccc1)C(=O)[O-].[Na+]
InChIInChI=1S/C25H26NO2P.Na/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+;
InChIKeyZHRLPDTWOAIAKW-DEGQLRSHSA-M
XLogP0.03
TPSA52.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
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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Frequently Asked Questions

What is the IUPAC name of sodium 2-[(2-diphenylphosphanylphenyl)methylideneamino]-3,3-dimethylbutanoate?
The IUPAC name of sodium 2-[(2-diphenylphosphanylphenyl)methylideneamino]-3,3-dimethylbutanoate (CID 75295063) is sodium 2-[(2-diphenylphosphanylphenyl)methylideneamino]-3,3-dimethylbutanoate.
What is the SMILES notation for sodium 2-[(2-diphenylphosphanylphenyl)methylideneamino]-3,3-dimethylbutanoate?
The canonical SMILES for sodium 2-[(2-diphenylphosphanylphenyl)methylideneamino]-3,3-dimethylbutanoate is CC(C)(C)C(/N=C/c1ccccc1P(c1ccccc1)c1ccccc1)C(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[(2-diphenylphosphanylphenyl)methylideneamino]-3,3-dimethylbutanoate?
The InChIKey is ZHRLPDTWOAIAKW-DEGQLRSHSA-M. The full InChI is InChI=1S/C25H26NO2P.Na/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+;.
What are the key properties of sodium 2-[(2-diphenylphosphanylphenyl)methylideneamino]-3,3-dimethylbutanoate?
sodium 2-[(2-diphenylphosphanylphenyl)methylideneamino]-3,3-dimethylbutanoate has a molecular weight of 425.44 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 sodium 2-[(2-diphenylphosphanylphenyl)methylideneamino]-3,3-dimethylbutanoate is sourced from PubChem (CID 75295063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).