bis(copper(1+));(2R)-2-[(2-diphenylphosphaniumylphenyl)methylideneamino]-3,3-dimethylbutanoate;trifluoromethanesulfonate

C26H26Cu2F3NO5PS+ — CID 178184120

IUPACbis(copper(1+));(2R)-2-[(2-diphenylphosphaniumylphenyl)methylideneamino]-3,3-dimethylbutanoate;trifluoromethanesulfonate
SMILESCC(C)(C)[C@@H](/N=C/c1ccccc1[PH+](c1ccccc1)c1ccccc1)C(=O)[O-].O=S(=O)([O-])C(F)(F)F.[Cu+].[Cu+]
InChIInChI=1S/C25H26NO2P.CHF3O3S.2Cu/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;2-1(3,4)8(5,6)7;;/h4-18,23H,1-3H3,(H,27,28);(H,5,6,7);;/q;;2*+1/p-1/b26-18+;;;/t23-;;;/m0.../s1
InChIKeyGLRCMQRKCMWAQX-HIRMVJJLSA-M
MW679.62 g/mol
LogP2.81
Rot. Bonds6

About bis(copper(1+));(2R)-2-[(2-diphenylphosphaniumylphenyl)methylideneamino]-3,3-dimethylbutanoate;trifluoromethanesulfonate

bis(copper(1+));(2R)-2-[(2-diphenylphosphaniumylphenyl)methylideneamino]-3,3-dimethylbutanoate;trifluoromethanesulfonate (PubChem CID 178184120) has the molecular formula C26H26Cu2F3NO5PS+ and a molecular weight of 679.62 g/mol. Its IUPAC name is bis(copper(1+));(2R)-2-[(2-diphenylphosphaniumylphenyl)methylideneamino]-3,3-dimethylbutanoate;trifluoromethanesulfonate.

Molecular Properties

Compound Namebis(copper(1+));(2R)-2-[(2-diphenylphosphaniumylphenyl)methylideneamino]-3,3-dimethylbutanoate;trifluoromethanesulfonate
PubChem CID178184120
Molecular FormulaC26H26Cu2F3NO5PS+
Molecular Weight679.62 g/mol
Exact Mass677.98
IUPAC Namebis(copper(1+));(2R)-2-[(2-diphenylphosphaniumylphenyl)methylideneamino]-3,3-dimethylbutanoate;trifluoromethanesulfonate
SMILESCC(C)(C)[C@@H](/N=C/c1ccccc1[PH+](c1ccccc1)c1ccccc1)C(=O)[O-].O=S(=O)([O-])C(F)(F)F.[Cu+].[Cu+]
InChIInChI=1S/C25H26NO2P.CHF3O3S.2Cu/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;2-1(3,4)8(5,6)7;;/h4-18,23H,1-3H3,(H,27,28);(H,5,6,7);;/q;;2*+1/p-1/b26-18+;;;/t23-;;;/m0.../s1
InChIKeyGLRCMQRKCMWAQX-HIRMVJJLSA-M
XLogP2.81
TPSA109.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.62
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(copper(1+));(2R)-2-[(2-diphenylphosphaniumylphenyl)methylideneamino]-3,3-dimethylbutanoate;trifluoromethanesulfonate?
The IUPAC name of bis(copper(1+));(2R)-2-[(2-diphenylphosphaniumylphenyl)methylideneamino]-3,3-dimethylbutanoate;trifluoromethanesulfonate (CID 178184120) is bis(copper(1+));(2R)-2-[(2-diphenylphosphaniumylphenyl)methylideneamino]-3,3-dimethylbutanoate;trifluoromethanesulfonate.
What is the SMILES notation for bis(copper(1+));(2R)-2-[(2-diphenylphosphaniumylphenyl)methylideneamino]-3,3-dimethylbutanoate;trifluoromethanesulfonate?
The canonical SMILES for bis(copper(1+));(2R)-2-[(2-diphenylphosphaniumylphenyl)methylideneamino]-3,3-dimethylbutanoate;trifluoromethanesulfonate is CC(C)(C)[C@@H](/N=C/c1ccccc1[PH+](c1ccccc1)c1ccccc1)C(=O)[O-].O=S(=O)([O-])C(F)(F)F.[Cu+].[Cu+].
What is the InChIKey of bis(copper(1+));(2R)-2-[(2-diphenylphosphaniumylphenyl)methylideneamino]-3,3-dimethylbutanoate;trifluoromethanesulfonate?
The InChIKey is GLRCMQRKCMWAQX-HIRMVJJLSA-M. The full InChI is InChI=1S/C25H26NO2P.CHF3O3S.2Cu/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;2-1(3,4)8(5,6)7;;/h4-18,23H,1-3H3,(H,27,28);(H,5,6,7);;/q;;2*+1/p-1/b26-18+;;;/t23-;;;/m0.../s1.
What are the key properties of bis(copper(1+));(2R)-2-[(2-diphenylphosphaniumylphenyl)methylideneamino]-3,3-dimethylbutanoate;trifluoromethanesulfonate?
bis(copper(1+));(2R)-2-[(2-diphenylphosphaniumylphenyl)methylideneamino]-3,3-dimethylbutanoate;trifluoromethanesulfonate has a molecular weight of 679.62 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(copper(1+));(2R)-2-[(2-diphenylphosphaniumylphenyl)methylideneamino]-3,3-dimethylbutanoate;trifluoromethanesulfonate is sourced from PubChem (CID 178184120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).