copper;4-hydroxy-5-[(2-hydroxy-5-sulfamoylphenyl)diazenyl]-6-(2-hydroxy-5-sulfoanilino)naphthalene-2-sulfonic acid

C22H18CuN4O11S3 — CID 135972020

IUPACcopper;4-hydroxy-5-[(2-hydroxy-5-sulfamoylphenyl)diazenyl]-6-(2-hydroxy-5-sulfoanilino)naphthalene-2-sulfonic acid
SMILESNS(=O)(=O)c1ccc(O)c(/N=N/c2c(Nc3cc(S(=O)(=O)O)ccc3O)ccc3cc(S(=O)(=O)O)cc(O)c23)c1.[Cu]
InChIInChI=1S/C22H18N4O11S3.Cu/c23-38(30,31)12-2-5-19(28)17(8-12)25-26-22-15(24-16-9-13(39(32,33)34)3-6-18(16)27)4-1-11-7-14(40(35,36)37)10-20(29)21(11)22;/h1-10,24,27-29H,(H2,23,30,31)(H,32,33,34)(H,35,36,37);/b26-25+;
InChIKeyPMXRUUJQPQFLEC-BTKVJIOYSA-N
MW674.15 g/mol
LogP3.25
Rot. Bonds7

About copper;4-hydroxy-5-[(2-hydroxy-5-sulfamoylphenyl)diazenyl]-6-(2-hydroxy-5-sulfoanilino)naphthalene-2-sulfonic acid

copper;4-hydroxy-5-[(2-hydroxy-5-sulfamoylphenyl)diazenyl]-6-(2-hydroxy-5-sulfoanilino)naphthalene-2-sulfonic acid (PubChem CID 135972020) has the molecular formula C22H18CuN4O11S3 and a molecular weight of 674.15 g/mol. Its IUPAC name is copper;4-hydroxy-5-[(2-hydroxy-5-sulfamoylphenyl)diazenyl]-6-(2-hydroxy-5-sulfoanilino)naphthalene-2-sulfonic acid.

Molecular Properties

Compound Namecopper;4-hydroxy-5-[(2-hydroxy-5-sulfamoylphenyl)diazenyl]-6-(2-hydroxy-5-sulfoanilino)naphthalene-2-sulfonic acid
PubChem CID135972020
Molecular FormulaC22H18CuN4O11S3
Molecular Weight674.15 g/mol
Exact Mass672.94
IUPAC Namecopper;4-hydroxy-5-[(2-hydroxy-5-sulfamoylphenyl)diazenyl]-6-(2-hydroxy-5-sulfoanilino)naphthalene-2-sulfonic acid
SMILESNS(=O)(=O)c1ccc(O)c(/N=N/c2c(Nc3cc(S(=O)(=O)O)ccc3O)ccc3cc(S(=O)(=O)O)cc(O)c23)c1.[Cu]
InChIInChI=1S/C22H18N4O11S3.Cu/c23-38(30,31)12-2-5-19(28)17(8-12)25-26-22-15(24-16-9-13(39(32,33)34)3-6-18(16)27)4-1-11-7-14(40(35,36)37)10-20(29)21(11)22;/h1-10,24,27-29H,(H2,23,30,31)(H,32,33,34)(H,35,36,37);/b26-25+;
InChIKeyPMXRUUJQPQFLEC-BTKVJIOYSA-N
XLogP3.25
TPSA266.34 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500674.15
LogP ≤ 53.25
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze copper;4-hydroxy-5-[(2-hydroxy-5-sulfamoylphenyl)diazenyl]-6-(2-hydroxy-5-sulfoanilino)naphthalene-2-sulfonic acid with MolForge

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Launch Full Analysis

Related Compounds

4-hydroxy-6-(methylamino)-5-[[5-(methylaminomethyl)-2-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
CID 135448274
CID 170853974
CID 170853974
4-hydroxy-3-[(2-hydroxyphenyl)diazenyl]benzenesulfonic acid
CID 135672570
5-[[3-[[4-chloro-6-[4-[2-[[4-chloro-6-[2-hydroxy-3-[[8-hydroxy-2-(2-hydroxyanilino)naphthalen-1-yl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]ethyl]phenyl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]diazenyl]-4-hydroxy-6-(2-hydroxyanilino)naphthalene-2-sulfonic acid;copper
CID 23532495
trisodium;copper;4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]-5-[(2,5,6-trichloropyrimidin-4-yl)amino]naphthalene-2,7-disulfonic acid
CID 170846876
4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 163411937
6-amino-5-[[4-[[4-chloro-6-(4-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136634101
copper;8-hydroxy-7-[(2-hydroxy-5-propylsulfonylphenyl)diazenyl]naphthalene-1,3,6-trisulfonic acid
CID 135974224
4-[[2-hydroxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 165340812
6-amino-5-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-[(4-ethenylsulfonylphenyl)diazenyl]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136988034
CID 170846621
CID 170846621
6-amino-5-[[4-[4-[(2-amino-8-hydroxynaphthalen-1-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 137194224

Frequently Asked Questions

What is the IUPAC name of copper;4-hydroxy-5-[(2-hydroxy-5-sulfamoylphenyl)diazenyl]-6-(2-hydroxy-5-sulfoanilino)naphthalene-2-sulfonic acid?
The IUPAC name of copper;4-hydroxy-5-[(2-hydroxy-5-sulfamoylphenyl)diazenyl]-6-(2-hydroxy-5-sulfoanilino)naphthalene-2-sulfonic acid (CID 135972020) is copper;4-hydroxy-5-[(2-hydroxy-5-sulfamoylphenyl)diazenyl]-6-(2-hydroxy-5-sulfoanilino)naphthalene-2-sulfonic acid.
What is the SMILES notation for copper;4-hydroxy-5-[(2-hydroxy-5-sulfamoylphenyl)diazenyl]-6-(2-hydroxy-5-sulfoanilino)naphthalene-2-sulfonic acid?
The canonical SMILES for copper;4-hydroxy-5-[(2-hydroxy-5-sulfamoylphenyl)diazenyl]-6-(2-hydroxy-5-sulfoanilino)naphthalene-2-sulfonic acid is NS(=O)(=O)c1ccc(O)c(/N=N/c2c(Nc3cc(S(=O)(=O)O)ccc3O)ccc3cc(S(=O)(=O)O)cc(O)c23)c1.[Cu].
What is the InChIKey of copper;4-hydroxy-5-[(2-hydroxy-5-sulfamoylphenyl)diazenyl]-6-(2-hydroxy-5-sulfoanilino)naphthalene-2-sulfonic acid?
The InChIKey is PMXRUUJQPQFLEC-BTKVJIOYSA-N. The full InChI is InChI=1S/C22H18N4O11S3.Cu/c23-38(30,31)12-2-5-19(28)17(8-12)25-26-22-15(24-16-9-13(39(32,33)34)3-6-18(16)27)4-1-11-7-14(40(35,36)37)10-20(29)21(11)22;/h1-10,24,27-29H,(H2,23,30,31)(H,32,33,34)(H,35,36,37);/b26-25+;.
What are the key properties of copper;4-hydroxy-5-[(2-hydroxy-5-sulfamoylphenyl)diazenyl]-6-(2-hydroxy-5-sulfoanilino)naphthalene-2-sulfonic acid?
copper;4-hydroxy-5-[(2-hydroxy-5-sulfamoylphenyl)diazenyl]-6-(2-hydroxy-5-sulfoanilino)naphthalene-2-sulfonic acid has a molecular weight of 674.15 g/mol, XLogP of 3.25, 7 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for copper;4-hydroxy-5-[(2-hydroxy-5-sulfamoylphenyl)diazenyl]-6-(2-hydroxy-5-sulfoanilino)naphthalene-2-sulfonic acid is sourced from PubChem (CID 135972020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).