copper;2-[[N-(2-hydroxy-3,5-dimethylanilino)-C-phenylcarbonimidoyl]diazenyl]-5-methylbenzoic acid

C23H22CuN4O3 — CID 153208530

IUPACcopper;2-[[N-(2-hydroxy-3,5-dimethylanilino)-C-phenylcarbonimidoyl]diazenyl]-5-methylbenzoic acid
SMILESCc1cc(C)c(O)c(NN=C(/N=N/c2ccc(C)cc2C(=O)O)c2ccccc2)c1.[Cu]
InChIInChI=1S/C23H22N4O3.Cu/c1-14-9-10-19(18(12-14)23(29)30)24-26-22(17-7-5-4-6-8-17)27-25-20-13-15(2)11-16(3)21(20)28;/h4-13,25,28H,1-3H3,(H,29,30);/b26-24+,27-22?;
InChIKeyQPKJXQDODSDVAG-RUJSSTJHSA-N
MW466.00 g/mol
LogP5.57
Rot. Bonds5

About copper;2-[[N-(2-hydroxy-3,5-dimethylanilino)-C-phenylcarbonimidoyl]diazenyl]-5-methylbenzoic acid

copper;2-[[N-(2-hydroxy-3,5-dimethylanilino)-C-phenylcarbonimidoyl]diazenyl]-5-methylbenzoic acid (PubChem CID 153208530) has the molecular formula C23H22CuN4O3 and a molecular weight of 466.00 g/mol. Its IUPAC name is copper;2-[[N-(2-hydroxy-3,5-dimethylanilino)-C-phenylcarbonimidoyl]diazenyl]-5-methylbenzoic acid.

Molecular Properties

Compound Namecopper;2-[[N-(2-hydroxy-3,5-dimethylanilino)-C-phenylcarbonimidoyl]diazenyl]-5-methylbenzoic acid
PubChem CID153208530
Molecular FormulaC23H22CuN4O3
Molecular Weight466.00 g/mol
Exact Mass465.10
IUPAC Namecopper;2-[[N-(2-hydroxy-3,5-dimethylanilino)-C-phenylcarbonimidoyl]diazenyl]-5-methylbenzoic acid
SMILESCc1cc(C)c(O)c(NN=C(/N=N/c2ccc(C)cc2C(=O)O)c2ccccc2)c1.[Cu]
InChIInChI=1S/C23H22N4O3.Cu/c1-14-9-10-19(18(12-14)23(29)30)24-26-22(17-7-5-4-6-8-17)27-25-20-13-15(2)11-16(3)21(20)28;/h4-13,25,28H,1-3H3,(H,29,30);/b26-24+,27-22?;
InChIKeyQPKJXQDODSDVAG-RUJSSTJHSA-N
XLogP5.57
TPSA106.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.00
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of copper;2-[[N-(2-hydroxy-3,5-dimethylanilino)-C-phenylcarbonimidoyl]diazenyl]-5-methylbenzoic acid?
The IUPAC name of copper;2-[[N-(2-hydroxy-3,5-dimethylanilino)-C-phenylcarbonimidoyl]diazenyl]-5-methylbenzoic acid (CID 153208530) is copper;2-[[N-(2-hydroxy-3,5-dimethylanilino)-C-phenylcarbonimidoyl]diazenyl]-5-methylbenzoic acid.
What is the SMILES notation for copper;2-[[N-(2-hydroxy-3,5-dimethylanilino)-C-phenylcarbonimidoyl]diazenyl]-5-methylbenzoic acid?
The canonical SMILES for copper;2-[[N-(2-hydroxy-3,5-dimethylanilino)-C-phenylcarbonimidoyl]diazenyl]-5-methylbenzoic acid is Cc1cc(C)c(O)c(NN=C(/N=N/c2ccc(C)cc2C(=O)O)c2ccccc2)c1.[Cu].
What is the InChIKey of copper;2-[[N-(2-hydroxy-3,5-dimethylanilino)-C-phenylcarbonimidoyl]diazenyl]-5-methylbenzoic acid?
The InChIKey is QPKJXQDODSDVAG-RUJSSTJHSA-N. The full InChI is InChI=1S/C23H22N4O3.Cu/c1-14-9-10-19(18(12-14)23(29)30)24-26-22(17-7-5-4-6-8-17)27-25-20-13-15(2)11-16(3)21(20)28;/h4-13,25,28H,1-3H3,(H,29,30);/b26-24+,27-22?;.
What are the key properties of copper;2-[[N-(2-hydroxy-3,5-dimethylanilino)-C-phenylcarbonimidoyl]diazenyl]-5-methylbenzoic acid?
copper;2-[[N-(2-hydroxy-3,5-dimethylanilino)-C-phenylcarbonimidoyl]diazenyl]-5-methylbenzoic acid has a molecular weight of 466.00 g/mol, XLogP of 5.57, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for copper;2-[[N-(2-hydroxy-3,5-dimethylanilino)-C-phenylcarbonimidoyl]diazenyl]-5-methylbenzoic acid is sourced from PubChem (CID 153208530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).