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

C23H25CuN4O9S2 — CID 159526685

IUPAC[[[(2-carboxyphenyl)diazenyl]-phenylmethylidene]amino]-(2-hydroxyphenyl)azanide;copper(1+);ethane;methanesulfonic acid;sulfur trioxide
SMILESCC.CS(=O)(=O)O.O=C(O)c1ccccc1/N=N/C(=N[N-]c1ccccc1O)c1ccccc1.O=S(=O)=O.[Cu+]
InChIInChI=1S/C20H16N4O3.C2H6.CH4O3S.Cu.O3S/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;1-2;1-5(2,3)4;;1-4(2)3/h1-13H,(H3,21,22,23,24,25,26,27);1-2H3;1H3,(H,2,3,4);;/q;;;+1;/p-1
InChIKeyMTWUVVFVYMULLS-UHFFFAOYSA-M
MW629.15 g/mol
LogP4.76
Rot. Bonds5

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

[[[(2-carboxyphenyl)diazenyl]-phenylmethylidene]amino]-(2-hydroxyphenyl)azanide;copper(1+);ethane;methanesulfonic acid;sulfur trioxide (PubChem CID 159526685) has the molecular formula C23H25CuN4O9S2 and a molecular weight of 629.15 g/mol. Its IUPAC name is [[[(2-carboxyphenyl)diazenyl]-phenylmethylidene]amino]-(2-hydroxyphenyl)azanide;copper(1+);ethane;methanesulfonic acid;sulfur trioxide.

Molecular Properties

Compound Name[[[(2-carboxyphenyl)diazenyl]-phenylmethylidene]amino]-(2-hydroxyphenyl)azanide;copper(1+);ethane;methanesulfonic acid;sulfur trioxide
PubChem CID159526685
Molecular FormulaC23H25CuN4O9S2
Molecular Weight629.15 g/mol
Exact Mass628.04
IUPAC Name[[[(2-carboxyphenyl)diazenyl]-phenylmethylidene]amino]-(2-hydroxyphenyl)azanide;copper(1+);ethane;methanesulfonic acid;sulfur trioxide
SMILESCC.CS(=O)(=O)O.O=C(O)c1ccccc1/N=N/C(=N[N-]c1ccccc1O)c1ccccc1.O=S(=O)=O.[Cu+]
InChIInChI=1S/C20H16N4O3.C2H6.CH4O3S.Cu.O3S/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;1-2;1-5(2,3)4;;1-4(2)3/h1-13H,(H3,21,22,23,24,25,26,27);1-2H3;1H3,(H,2,3,4);;/q;;;+1;/p-1
InChIKeyMTWUVVFVYMULLS-UHFFFAOYSA-M
XLogP4.76
TPSA214.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.15
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of [[[(2-carboxyphenyl)diazenyl]-phenylmethylidene]amino]-(2-hydroxyphenyl)azanide;copper(1+);ethane;methanesulfonic acid;sulfur trioxide?
The IUPAC name of [[[(2-carboxyphenyl)diazenyl]-phenylmethylidene]amino]-(2-hydroxyphenyl)azanide;copper(1+);ethane;methanesulfonic acid;sulfur trioxide (CID 159526685) is [[[(2-carboxyphenyl)diazenyl]-phenylmethylidene]amino]-(2-hydroxyphenyl)azanide;copper(1+);ethane;methanesulfonic acid;sulfur trioxide.
What is the SMILES notation for [[[(2-carboxyphenyl)diazenyl]-phenylmethylidene]amino]-(2-hydroxyphenyl)azanide;copper(1+);ethane;methanesulfonic acid;sulfur trioxide?
The canonical SMILES for [[[(2-carboxyphenyl)diazenyl]-phenylmethylidene]amino]-(2-hydroxyphenyl)azanide;copper(1+);ethane;methanesulfonic acid;sulfur trioxide is CC.CS(=O)(=O)O.O=C(O)c1ccccc1/N=N/C(=N[N-]c1ccccc1O)c1ccccc1.O=S(=O)=O.[Cu+].
What is the InChIKey of [[[(2-carboxyphenyl)diazenyl]-phenylmethylidene]amino]-(2-hydroxyphenyl)azanide;copper(1+);ethane;methanesulfonic acid;sulfur trioxide?
The InChIKey is MTWUVVFVYMULLS-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H16N4O3.C2H6.CH4O3S.Cu.O3S/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;1-2;1-5(2,3)4;;1-4(2)3/h1-13H,(H3,21,22,23,24,25,26,27);1-2H3;1H3,(H,2,3,4);;/q;;;+1;/p-1.
What are the key properties of [[[(2-carboxyphenyl)diazenyl]-phenylmethylidene]amino]-(2-hydroxyphenyl)azanide;copper(1+);ethane;methanesulfonic acid;sulfur trioxide?
[[[(2-carboxyphenyl)diazenyl]-phenylmethylidene]amino]-(2-hydroxyphenyl)azanide;copper(1+);ethane;methanesulfonic acid;sulfur trioxide has a molecular weight of 629.15 g/mol, XLogP of 4.76, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[[(2-carboxyphenyl)diazenyl]-phenylmethylidene]amino]-(2-hydroxyphenyl)azanide;copper(1+);ethane;methanesulfonic acid;sulfur trioxide is sourced from PubChem (CID 159526685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).