[[[(2-carboxyphenyl)diazenyl]-phenylmethylidene]amino]-(2-hydroxyphenyl)azanide;copper(1+);ethane

C28H39CuN4O3 — CID 169424989

IUPAC[[[(2-carboxyphenyl)diazenyl]-phenylmethylidene]amino]-(2-hydroxyphenyl)azanide;copper(1+);ethane
SMILESCC.CC.CC.CC.O=C(O)c1ccccc1/N=N/C(=N[N-]c1ccccc1O)c1ccccc1.[Cu+]
InChIInChI=1S/C20H16N4O3.4C2H6.Cu/c25-18-13-7-6-12-17(18)22-24-19(14-8-2-1-3-9-14)23-21-16-11-5-4-10-15(16)20(26)27;4*1-2;/h1-13H,(H3,21,22,23,24,25,26,27);4*1-2H3;/q;;;;;+1/p-1
InChIKeyATYYCEXBCJRZBH-UHFFFAOYSA-M
MW543.19 g/mol
LogP9.34
Rot. Bonds5

About [[[(2-carboxyphenyl)diazenyl]-phenylmethylidene]amino]-(2-hydroxyphenyl)azanide;copper(1+);ethane

[[[(2-carboxyphenyl)diazenyl]-phenylmethylidene]amino]-(2-hydroxyphenyl)azanide;copper(1+);ethane (PubChem CID 169424989) has the molecular formula C28H39CuN4O3 and a molecular weight of 543.19 g/mol. Its IUPAC name is [[[(2-carboxyphenyl)diazenyl]-phenylmethylidene]amino]-(2-hydroxyphenyl)azanide;copper(1+);ethane.

Molecular Properties

Compound Name[[[(2-carboxyphenyl)diazenyl]-phenylmethylidene]amino]-(2-hydroxyphenyl)azanide;copper(1+);ethane
PubChem CID169424989
Molecular FormulaC28H39CuN4O3
Molecular Weight543.19 g/mol
Exact Mass542.23
IUPAC Name[[[(2-carboxyphenyl)diazenyl]-phenylmethylidene]amino]-(2-hydroxyphenyl)azanide;copper(1+);ethane
SMILESCC.CC.CC.CC.O=C(O)c1ccccc1/N=N/C(=N[N-]c1ccccc1O)c1ccccc1.[Cu+]
InChIInChI=1S/C20H16N4O3.4C2H6.Cu/c25-18-13-7-6-12-17(18)22-24-19(14-8-2-1-3-9-14)23-21-16-11-5-4-10-15(16)20(26)27;4*1-2;/h1-13H,(H3,21,22,23,24,25,26,27);4*1-2H3;/q;;;;;+1/p-1
InChIKeyATYYCEXBCJRZBH-UHFFFAOYSA-M
XLogP9.34
TPSA108.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.19
LogP ≤ 59.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

copper;ethane;(2-hydroxyphenyl)-[[[[2-(oxomethyl)phenyl]diazenyl]-phenylmethylidene]amino]azanide
CID 161283848
[[[[2-carboxy-4-(trihydroxy-λ4-sulfanyl)phenyl]diazenyl]-phenylmethylidene]amino]-(2-hydroxy-3-methyl-5-sulfophenyl)azanide;copper(1+)
CID 159638679
CID 162394261
CID 162394261
copper (2-hydroxy-3,5-dimethylphenyl)-[(Z)-[[[5-methyl-2-(oxomethyl)phenyl]diazenyl]-phenylmethylidene]amino]azanide
CID 59971375
2-[[C-acetyl-N-(2-hydroxyanilino)carbonimidoyl]diazenyl]benzoic acid
CID 137207526
2-[[1-imino-3-(4-methylphenyl)-3-oxoprop-1-en-2-yl]diazenyl]benzoic acid
CID 176516674
chromium;2-hydroxybenzoic acid
CID 87079476
2-[(2Z)-2-[2-amino-1-[(2-carboxyphenyl)diazenyl]-2-oxoethylidene]hydrazinyl]benzoic acid
CID 6069703
[(E)-[(4-methylphenyl)-phenyldiazenylmethylidene]amino]-phenylazanide
CID 122233489
benzene-1,2-diol;phthalic acid
CID 160861167
[[[[2-carboxy-4-(trioxidanylsulfanyl)phenyl]diazenyl]-phenylmethylidene]amino]-[2-hydroxy-3-(methylamino)-5-sulfophenyl]azanide;[[[[2-carboxy-5-(trioxidanylsulfanyl)phenyl]diazenyl]-phenylmethylidene]amino]-[2-hydroxy-3-(methylamino)-5-sulfophenyl]azanide;bis(copper(1+));fluoromethane;4-fluoropyrimidine;4-methylpyrimidine
CID 160810635
3-hydroxy-2-[(2-hydroxyphenyl)diazenyl]benzoic acid
CID 136641813

Frequently Asked Questions

What is the IUPAC name of [[[(2-carboxyphenyl)diazenyl]-phenylmethylidene]amino]-(2-hydroxyphenyl)azanide;copper(1+);ethane?
The IUPAC name of [[[(2-carboxyphenyl)diazenyl]-phenylmethylidene]amino]-(2-hydroxyphenyl)azanide;copper(1+);ethane (CID 169424989) is [[[(2-carboxyphenyl)diazenyl]-phenylmethylidene]amino]-(2-hydroxyphenyl)azanide;copper(1+);ethane.
What is the SMILES notation for [[[(2-carboxyphenyl)diazenyl]-phenylmethylidene]amino]-(2-hydroxyphenyl)azanide;copper(1+);ethane?
The canonical SMILES for [[[(2-carboxyphenyl)diazenyl]-phenylmethylidene]amino]-(2-hydroxyphenyl)azanide;copper(1+);ethane is CC.CC.CC.CC.O=C(O)c1ccccc1/N=N/C(=N[N-]c1ccccc1O)c1ccccc1.[Cu+].
What is the InChIKey of [[[(2-carboxyphenyl)diazenyl]-phenylmethylidene]amino]-(2-hydroxyphenyl)azanide;copper(1+);ethane?
The InChIKey is ATYYCEXBCJRZBH-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H16N4O3.4C2H6.Cu/c25-18-13-7-6-12-17(18)22-24-19(14-8-2-1-3-9-14)23-21-16-11-5-4-10-15(16)20(26)27;4*1-2;/h1-13H,(H3,21,22,23,24,25,26,27);4*1-2H3;/q;;;;;+1/p-1.
What are the key properties of [[[(2-carboxyphenyl)diazenyl]-phenylmethylidene]amino]-(2-hydroxyphenyl)azanide;copper(1+);ethane?
[[[(2-carboxyphenyl)diazenyl]-phenylmethylidene]amino]-(2-hydroxyphenyl)azanide;copper(1+);ethane has a molecular weight of 543.19 g/mol, XLogP of 9.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[[(2-carboxyphenyl)diazenyl]-phenylmethylidene]amino]-(2-hydroxyphenyl)azanide;copper(1+);ethane is sourced from PubChem (CID 169424989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).