copper;sodium;3-[[3-[(3-amino-4-nitrophenyl)diazenyl]-4-hydroxy-2-oxidophenyl]diazenyl]-4-oxidobenzenesulfonate

C18H11CuN6NaO8S — CID 171391214

IUPACcopper;sodium;3-[[3-[(3-amino-4-nitrophenyl)diazenyl]-4-hydroxy-2-oxidophenyl]diazenyl]-4-oxidobenzenesulfonate
SMILESNc1cc(/N=N/c2c(O)ccc(/N=N/c3cc(S(=O)(=O)[O-])ccc3[O-])c2[O-])ccc1[N+](=O)[O-].[Cu+2].[Na+]
InChIInChI=1S/C18H14N6O8S.Cu.Na/c19-11-7-9(1-4-14(11)24(28)29)20-23-17-16(26)6-3-12(18(17)27)21-22-13-8-10(33(30,31)32)2-5-15(13)25;;/h1-8,25-27H,19H2,(H,30,31,32);;/q;+2;+1/p-3/b22-21+,23-20+;;
InChIKeyGBLJDBLIDIXEQL-XGOFKLCLSA-K
MW557.92 g/mol
LogP-0.23
Rot. Bonds6

About copper;sodium;3-[[3-[(3-amino-4-nitrophenyl)diazenyl]-4-hydroxy-2-oxidophenyl]diazenyl]-4-oxidobenzenesulfonate

copper;sodium;3-[[3-[(3-amino-4-nitrophenyl)diazenyl]-4-hydroxy-2-oxidophenyl]diazenyl]-4-oxidobenzenesulfonate (PubChem CID 171391214) has the molecular formula C18H11CuN6NaO8S and a molecular weight of 557.92 g/mol. Its IUPAC name is copper;sodium;3-[[3-[(3-amino-4-nitrophenyl)diazenyl]-4-hydroxy-2-oxidophenyl]diazenyl]-4-oxidobenzenesulfonate.

Molecular Properties

Compound Namecopper;sodium;3-[[3-[(3-amino-4-nitrophenyl)diazenyl]-4-hydroxy-2-oxidophenyl]diazenyl]-4-oxidobenzenesulfonate
PubChem CID171391214
Molecular FormulaC18H11CuN6NaO8S
Molecular Weight557.92 g/mol
Exact Mass556.96
IUPAC Namecopper;sodium;3-[[3-[(3-amino-4-nitrophenyl)diazenyl]-4-hydroxy-2-oxidophenyl]diazenyl]-4-oxidobenzenesulfonate
SMILESNc1cc(/N=N/c2c(O)ccc(/N=N/c3cc(S(=O)(=O)[O-])ccc3[O-])c2[O-])ccc1[N+](=O)[O-].[Cu+2].[Na+]
InChIInChI=1S/C18H14N6O8S.Cu.Na/c19-11-7-9(1-4-14(11)24(28)29)20-23-17-16(26)6-3-12(18(17)27)21-22-13-8-10(33(30,31)32)2-5-15(13)25;;/h1-8,25-27H,19H2,(H,30,31,32);;/q;+2;+1/p-3/b22-21+,23-20+;;
InChIKeyGBLJDBLIDIXEQL-XGOFKLCLSA-K
XLogP-0.23
TPSA242.15 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.92
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

copper 2-hydroxy-5-[[4-[4-[[6-hydroxy-2-oxido-3-[(2-oxido-5-sulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]benzoate
CID 165362979
copper;tetrasodium;2-[(E)-2-[4-[[6-hydroxy-2-oxido-3-[(2-oxido-5-sulfonatophenyl)diazenyl]phenyl]diazenyl]-2-sulfonatophenyl]ethenyl]-5-[[3-sulfonato-4-[(2-sulfonatophenyl)diazenyl]phenyl]diazenyl]benzenesulfonate
CID 135993874
CID 137176581
CID 137176581
copper;hydron;3-[[4-hydroxy-3-[(4-nitro-2-sulfonatophenyl)diazenyl]-2-oxidophenyl]diazenyl]-5-nitro-2-oxidobenzenesulfonate
CID 165361128
disodium;6-[[2,4-dihydroxy-3-[(2-hydroxy-3-nitro-5-sulfonatophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2-sulfonate
CID 135854074
disodium;5-[[4-[[3-[[3-[(2,4-diaminophenyl)diazenyl]-2-hydroxy-5-sulfonatophenyl]diazenyl]-2,6-dihydroxyphenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoate
CID 135853527
3-amino-4-hydroxy-5-nitrobenzenesulfonate
CID 5144731
chromium(3+);bis(6-[(2-hydroxy-5-methylphenyl)diazenyl]-3-[(3-nitro-2-oxido-5-sulfonatophenyl)diazenyl]-4-oxidonaphthalene-2-sulfonate)
CID 165363841
4-hydroxy-3-[[4-hydroxy-3-(methylamino)phenyl]diazenyl]-5-nitrobenzenesulfonamide
CID 147913674
pentasodium;4-amino-5-hydroxy-3-[[3-methyl-4-[(2-sulfonatobenzene-4-id-1-yl)diazenyl]phenyl]diazenyl]-6-[(2-nitro-4-sulfonatophenyl)diazenyl]naphthalene-1,7-disulfonate
CID 164830296
sodium 5-[(4-aminophenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonate
CID 135482633
3-nitro-4-oxidobenzenesulfonate
CID 3325460

Frequently Asked Questions

What is the IUPAC name of copper;sodium;3-[[3-[(3-amino-4-nitrophenyl)diazenyl]-4-hydroxy-2-oxidophenyl]diazenyl]-4-oxidobenzenesulfonate?
The IUPAC name of copper;sodium;3-[[3-[(3-amino-4-nitrophenyl)diazenyl]-4-hydroxy-2-oxidophenyl]diazenyl]-4-oxidobenzenesulfonate (CID 171391214) is copper;sodium;3-[[3-[(3-amino-4-nitrophenyl)diazenyl]-4-hydroxy-2-oxidophenyl]diazenyl]-4-oxidobenzenesulfonate.
What is the SMILES notation for copper;sodium;3-[[3-[(3-amino-4-nitrophenyl)diazenyl]-4-hydroxy-2-oxidophenyl]diazenyl]-4-oxidobenzenesulfonate?
The canonical SMILES for copper;sodium;3-[[3-[(3-amino-4-nitrophenyl)diazenyl]-4-hydroxy-2-oxidophenyl]diazenyl]-4-oxidobenzenesulfonate is Nc1cc(/N=N/c2c(O)ccc(/N=N/c3cc(S(=O)(=O)[O-])ccc3[O-])c2[O-])ccc1[N+](=O)[O-].[Cu+2].[Na+].
What is the InChIKey of copper;sodium;3-[[3-[(3-amino-4-nitrophenyl)diazenyl]-4-hydroxy-2-oxidophenyl]diazenyl]-4-oxidobenzenesulfonate?
The InChIKey is GBLJDBLIDIXEQL-XGOFKLCLSA-K. The full InChI is InChI=1S/C18H14N6O8S.Cu.Na/c19-11-7-9(1-4-14(11)24(28)29)20-23-17-16(26)6-3-12(18(17)27)21-22-13-8-10(33(30,31)32)2-5-15(13)25;;/h1-8,25-27H,19H2,(H,30,31,32);;/q;+2;+1/p-3/b22-21+,23-20+;;.
What are the key properties of copper;sodium;3-[[3-[(3-amino-4-nitrophenyl)diazenyl]-4-hydroxy-2-oxidophenyl]diazenyl]-4-oxidobenzenesulfonate?
copper;sodium;3-[[3-[(3-amino-4-nitrophenyl)diazenyl]-4-hydroxy-2-oxidophenyl]diazenyl]-4-oxidobenzenesulfonate has a molecular weight of 557.92 g/mol, XLogP of -0.23, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for copper;sodium;3-[[3-[(3-amino-4-nitrophenyl)diazenyl]-4-hydroxy-2-oxidophenyl]diazenyl]-4-oxidobenzenesulfonate is sourced from PubChem (CID 171391214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).