[[[[2-carboxy-4-(trihydroxy-λ4-sulfanyl)phenyl]diazenyl]-phenylmethylidene]amino]-(2-hydroxy-3-methyl-5-sulfophenyl)azanide;copper(1+)

C21H19CuN4O9S2 — CID 159638679

IUPAC[[[[2-carboxy-4-(trihydroxy-λ4-sulfanyl)phenyl]diazenyl]-phenylmethylidene]amino]-(2-hydroxy-3-methyl-5-sulfophenyl)azanide;copper(1+)
SMILESCc1cc(S(=O)(=O)O)cc([N-]N=C(/N=N/c2ccc(S(O)(O)O)cc2C(=O)O)c2ccccc2)c1O.[Cu+]
InChIInChI=1S/C21H20N4O9S2.Cu/c1-12-9-15(36(32,33)34)11-18(19(12)26)23-25-20(13-5-3-2-4-6-13)24-22-17-8-7-14(35(29,30)31)10-16(17)21(27)28;/h2-11H,1H3,(H7,22,23,24,25,26,27,28,29,30,31,32,33,34);/q;+1/p-1
InChIKeyBGFKFJRXQLREGF-UHFFFAOYSA-M
MW599.08 g/mol
LogP5.38
Rot. Bonds7

About [[[[2-carboxy-4-(trihydroxy-λ4-sulfanyl)phenyl]diazenyl]-phenylmethylidene]amino]-(2-hydroxy-3-methyl-5-sulfophenyl)azanide;copper(1+)

[[[[2-carboxy-4-(trihydroxy-λ4-sulfanyl)phenyl]diazenyl]-phenylmethylidene]amino]-(2-hydroxy-3-methyl-5-sulfophenyl)azanide;copper(1+) (PubChem CID 159638679) has the molecular formula C21H19CuN4O9S2 and a molecular weight of 599.08 g/mol. Its IUPAC name is [[[[2-carboxy-4-(trihydroxy-λ4-sulfanyl)phenyl]diazenyl]-phenylmethylidene]amino]-(2-hydroxy-3-methyl-5-sulfophenyl)azanide;copper(1+).

Molecular Properties

Compound Name[[[[2-carboxy-4-(trihydroxy-λ4-sulfanyl)phenyl]diazenyl]-phenylmethylidene]amino]-(2-hydroxy-3-methyl-5-sulfophenyl)azanide;copper(1+)
PubChem CID159638679
Molecular FormulaC21H19CuN4O9S2
Molecular Weight599.08 g/mol
Exact Mass597.99
IUPAC Name[[[[2-carboxy-4-(trihydroxy-λ4-sulfanyl)phenyl]diazenyl]-phenylmethylidene]amino]-(2-hydroxy-3-methyl-5-sulfophenyl)azanide;copper(1+)
SMILESCc1cc(S(=O)(=O)O)cc([N-]N=C(/N=N/c2ccc(S(O)(O)O)cc2C(=O)O)c2ccccc2)c1O.[Cu+]
InChIInChI=1S/C21H20N4O9S2.Cu/c1-12-9-15(36(32,33)34)11-18(19(12)26)23-25-20(13-5-3-2-4-6-13)24-22-17-8-7-14(35(29,30)31)10-16(17)21(27)28;/h2-11H,1H3,(H7,22,23,24,25,26,27,28,29,30,31,32,33,34);/q;+1/p-1
InChIKeyBGFKFJRXQLREGF-UHFFFAOYSA-M
XLogP5.38
TPSA223.77 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500599.08
LogP ≤ 55.38
H-Bond Donors ≤ 56
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-carboxy-4-(trihydroxy-λ4-sulfanyl)phenyl]diazenyl]-phenylmethylidene]amino]-(2-hydroxy-3-methyl-5-sulfophenyl)azanide;copper(1+)?
The IUPAC name of [[[[2-carboxy-4-(trihydroxy-λ4-sulfanyl)phenyl]diazenyl]-phenylmethylidene]amino]-(2-hydroxy-3-methyl-5-sulfophenyl)azanide;copper(1+) (CID 159638679) is [[[[2-carboxy-4-(trihydroxy-λ4-sulfanyl)phenyl]diazenyl]-phenylmethylidene]amino]-(2-hydroxy-3-methyl-5-sulfophenyl)azanide;copper(1+).
What is the SMILES notation for [[[[2-carboxy-4-(trihydroxy-λ4-sulfanyl)phenyl]diazenyl]-phenylmethylidene]amino]-(2-hydroxy-3-methyl-5-sulfophenyl)azanide;copper(1+)?
The canonical SMILES for [[[[2-carboxy-4-(trihydroxy-λ4-sulfanyl)phenyl]diazenyl]-phenylmethylidene]amino]-(2-hydroxy-3-methyl-5-sulfophenyl)azanide;copper(1+) is Cc1cc(S(=O)(=O)O)cc([N-]N=C(/N=N/c2ccc(S(O)(O)O)cc2C(=O)O)c2ccccc2)c1O.[Cu+].
What is the InChIKey of [[[[2-carboxy-4-(trihydroxy-λ4-sulfanyl)phenyl]diazenyl]-phenylmethylidene]amino]-(2-hydroxy-3-methyl-5-sulfophenyl)azanide;copper(1+)?
The InChIKey is BGFKFJRXQLREGF-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H20N4O9S2.Cu/c1-12-9-15(36(32,33)34)11-18(19(12)26)23-25-20(13-5-3-2-4-6-13)24-22-17-8-7-14(35(29,30)31)10-16(17)21(27)28;/h2-11H,1H3,(H7,22,23,24,25,26,27,28,29,30,31,32,33,34);/q;+1/p-1.
What are the key properties of [[[[2-carboxy-4-(trihydroxy-λ4-sulfanyl)phenyl]diazenyl]-phenylmethylidene]amino]-(2-hydroxy-3-methyl-5-sulfophenyl)azanide;copper(1+)?
[[[[2-carboxy-4-(trihydroxy-λ4-sulfanyl)phenyl]diazenyl]-phenylmethylidene]amino]-(2-hydroxy-3-methyl-5-sulfophenyl)azanide;copper(1+) has a molecular weight of 599.08 g/mol, XLogP of 5.38, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[[[2-carboxy-4-(trihydroxy-λ4-sulfanyl)phenyl]diazenyl]-phenylmethylidene]amino]-(2-hydroxy-3-methyl-5-sulfophenyl)azanide;copper(1+) is sourced from PubChem (CID 159638679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).