copper (2-hydroxy-3-methyl-5-sulfophenyl)-[(Z)-[[[4-methyl-2-(oxomethyl)phenyl]diazenyl]-phenylmethylidene]amino]azanide

C22H18CuN4O5S — CID 59971365

IUPACcopper (2-hydroxy-3-methyl-5-sulfophenyl)-[(Z)-[[[4-methyl-2-(oxomethyl)phenyl]diazenyl]-phenylmethylidene]amino]azanide
SMILESCc1ccc(/N=N/C(=N\[N-]c2cc(S(=O)(=O)O)cc(C)c2O)c2ccccc2)c([C-]=O)c1.[Cu+2]
InChIInChI=1S/C22H18N4O5S.Cu/c1-14-8-9-19(17(10-14)13-27)23-25-22(16-6-4-3-5-7-16)26-24-20-12-18(32(29,30)31)11-15(2)21(20)28;/h3-12H,1-2H3,(H2-,23,24,25,26,27,28,29,30,31);/q-2;+2
InChIKeyIJQRNUOFQIGJDR-UHFFFAOYSA-N
MW514.02 g/mol
LogP4.86
Rot. Bonds6

About copper (2-hydroxy-3-methyl-5-sulfophenyl)-[(Z)-[[[4-methyl-2-(oxomethyl)phenyl]diazenyl]-phenylmethylidene]amino]azanide

copper (2-hydroxy-3-methyl-5-sulfophenyl)-[(Z)-[[[4-methyl-2-(oxomethyl)phenyl]diazenyl]-phenylmethylidene]amino]azanide (PubChem CID 59971365) has the molecular formula C22H18CuN4O5S and a molecular weight of 514.02 g/mol. Its IUPAC name is copper (2-hydroxy-3-methyl-5-sulfophenyl)-[(Z)-[[[4-methyl-2-(oxomethyl)phenyl]diazenyl]-phenylmethylidene]amino]azanide.

Molecular Properties

Compound Namecopper (2-hydroxy-3-methyl-5-sulfophenyl)-[(Z)-[[[4-methyl-2-(oxomethyl)phenyl]diazenyl]-phenylmethylidene]amino]azanide
PubChem CID59971365
Molecular FormulaC22H18CuN4O5S
Molecular Weight514.02 g/mol
Exact Mass513.03
IUPAC Namecopper (2-hydroxy-3-methyl-5-sulfophenyl)-[(Z)-[[[4-methyl-2-(oxomethyl)phenyl]diazenyl]-phenylmethylidene]amino]azanide
SMILESCc1ccc(/N=N/C(=N\[N-]c2cc(S(=O)(=O)O)cc(C)c2O)c2ccccc2)c([C-]=O)c1.[Cu+2]
InChIInChI=1S/C22H18N4O5S.Cu/c1-14-8-9-19(17(10-14)13-27)23-25-22(16-6-4-3-5-7-16)26-24-20-12-18(32(29,30)31)11-15(2)21(20)28;/h3-12H,1-2H3,(H2-,23,24,25,26,27,28,29,30,31);/q-2;+2
InChIKeyIJQRNUOFQIGJDR-UHFFFAOYSA-N
XLogP4.86
TPSA142.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.02
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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-hydroxy-3-methyl-5-sulfophenyl)-[(Z)-[[[4-methyl-2-(oxomethyl)phenyl]diazenyl]-phenylmethylidene]amino]azanide?
The IUPAC name of copper (2-hydroxy-3-methyl-5-sulfophenyl)-[(Z)-[[[4-methyl-2-(oxomethyl)phenyl]diazenyl]-phenylmethylidene]amino]azanide (CID 59971365) is copper (2-hydroxy-3-methyl-5-sulfophenyl)-[(Z)-[[[4-methyl-2-(oxomethyl)phenyl]diazenyl]-phenylmethylidene]amino]azanide.
What is the SMILES notation for copper (2-hydroxy-3-methyl-5-sulfophenyl)-[(Z)-[[[4-methyl-2-(oxomethyl)phenyl]diazenyl]-phenylmethylidene]amino]azanide?
The canonical SMILES for copper (2-hydroxy-3-methyl-5-sulfophenyl)-[(Z)-[[[4-methyl-2-(oxomethyl)phenyl]diazenyl]-phenylmethylidene]amino]azanide is Cc1ccc(/N=N/C(=N\[N-]c2cc(S(=O)(=O)O)cc(C)c2O)c2ccccc2)c([C-]=O)c1.[Cu+2].
What is the InChIKey of copper (2-hydroxy-3-methyl-5-sulfophenyl)-[(Z)-[[[4-methyl-2-(oxomethyl)phenyl]diazenyl]-phenylmethylidene]amino]azanide?
The InChIKey is IJQRNUOFQIGJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O5S.Cu/c1-14-8-9-19(17(10-14)13-27)23-25-22(16-6-4-3-5-7-16)26-24-20-12-18(32(29,30)31)11-15(2)21(20)28;/h3-12H,1-2H3,(H2-,23,24,25,26,27,28,29,30,31);/q-2;+2.
What are the key properties of copper (2-hydroxy-3-methyl-5-sulfophenyl)-[(Z)-[[[4-methyl-2-(oxomethyl)phenyl]diazenyl]-phenylmethylidene]amino]azanide?
copper (2-hydroxy-3-methyl-5-sulfophenyl)-[(Z)-[[[4-methyl-2-(oxomethyl)phenyl]diazenyl]-phenylmethylidene]amino]azanide has a molecular weight of 514.02 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for copper (2-hydroxy-3-methyl-5-sulfophenyl)-[(Z)-[[[4-methyl-2-(oxomethyl)phenyl]diazenyl]-phenylmethylidene]amino]azanide is sourced from PubChem (CID 59971365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).