copper;pentasodium;5-[[3-carboxy-4-[[5-[(2,4-disulfonatophenyl)diazenyl]-2-hydroxy-4-oxidophenyl]diazenyl]phenyl]methyl]-2-[[5-[(2,4-disulfonatophenyl)diazenyl]-4-hydroxy-2-oxidophenyl]diazenyl]benzoate

C39H21CuN8Na5O20S4 — CID 165361092

IUPACcopper;pentasodium;5-[[3-carboxy-4-[[5-[(2,4-disulfonatophenyl)diazenyl]-2-hydroxy-4-oxidophenyl]diazenyl]phenyl]methyl]-2-[[5-[(2,4-disulfonatophenyl)diazenyl]-4-hydroxy-2-oxidophenyl]diazenyl]benzoate
SMILESO=C([O-])c1cc(Cc2ccc(/N=N/c3cc(/N=N/c4ccc(S(=O)(=O)[O-])cc4S(=O)(=O)[O-])c([O-])cc3O)c(C(=O)O)c2)ccc1/N=N/c1cc(/N=N/c2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])c(O)cc1[O-].[Cu+2].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C39H28N8O20S4.Cu.5Na/c48-32-16-34(50)30(46-42-26-7-3-20(68(56,57)58)12-36(26)70(62,63)64)14-28(32)44-40-24-5-1-18(10-22(24)38(52)53)9-19-2-6-25(23(11-19)39(54)55)41-45-29-15-31(35(51)17-33(29)49)47-43-27-8-4-21(69(59,60)61)13-37(27)71(65,66)67;;;;;;/h1-8,10-17,48-51H,9H2,(H,52,53)(H,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67);;;;;;/q;+2;5*+1/p-7/b44-40+,45-41+,46-42+,47-43+;;;;;;
InChIKeyNFTFRLGDZQQQCP-HVFVTMQFSA-G
MW1228.40 g/mol
LogP-10.81
Rot. Bonds16

About copper;pentasodium;5-[[3-carboxy-4-[[5-[(2,4-disulfonatophenyl)diazenyl]-2-hydroxy-4-oxidophenyl]diazenyl]phenyl]methyl]-2-[[5-[(2,4-disulfonatophenyl)diazenyl]-4-hydroxy-2-oxidophenyl]diazenyl]benzoate

copper;pentasodium;5-[[3-carboxy-4-[[5-[(2,4-disulfonatophenyl)diazenyl]-2-hydroxy-4-oxidophenyl]diazenyl]phenyl]methyl]-2-[[5-[(2,4-disulfonatophenyl)diazenyl]-4-hydroxy-2-oxidophenyl]diazenyl]benzoate (PubChem CID 165361092) has the molecular formula C39H21CuN8Na5O20S4 and a molecular weight of 1228.40 g/mol. Its IUPAC name is copper;pentasodium;5-[[3-carboxy-4-[[5-[(2,4-disulfonatophenyl)diazenyl]-2-hydroxy-4-oxidophenyl]diazenyl]phenyl]methyl]-2-[[5-[(2,4-disulfonatophenyl)diazenyl]-4-hydroxy-2-oxidophenyl]diazenyl]benzoate.

Molecular Properties

Compound Namecopper;pentasodium;5-[[3-carboxy-4-[[5-[(2,4-disulfonatophenyl)diazenyl]-2-hydroxy-4-oxidophenyl]diazenyl]phenyl]methyl]-2-[[5-[(2,4-disulfonatophenyl)diazenyl]-4-hydroxy-2-oxidophenyl]diazenyl]benzoate
PubChem CID165361092
Molecular FormulaC39H21CuN8Na5O20S4
Molecular Weight1228.40 g/mol
Exact Mass1226.85
IUPAC Namecopper;pentasodium;5-[[3-carboxy-4-[[5-[(2,4-disulfonatophenyl)diazenyl]-2-hydroxy-4-oxidophenyl]diazenyl]phenyl]methyl]-2-[[5-[(2,4-disulfonatophenyl)diazenyl]-4-hydroxy-2-oxidophenyl]diazenyl]benzoate
SMILESO=C([O-])c1cc(Cc2ccc(/N=N/c3cc(/N=N/c4ccc(S(=O)(=O)[O-])cc4S(=O)(=O)[O-])c([O-])cc3O)c(C(=O)O)c2)ccc1/N=N/c1cc(/N=N/c2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])c(O)cc1[O-].[Cu+2].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C39H28N8O20S4.Cu.5Na/c48-32-16-34(50)30(46-42-26-7-3-20(68(56,57)58)12-36(26)70(62,63)64)14-28(32)44-40-24-5-1-18(10-22(24)38(52)53)9-19-2-6-25(23(11-19)39(54)55)41-45-29-15-31(35(51)17-33(29)49)47-43-27-8-4-21(69(59,60)61)13-37(27)71(65,66)67;;;;;;/h1-8,10-17,48-51H,9H2,(H,52,53)(H,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67);;;;;;/q;+2;5*+1/p-7/b44-40+,45-41+,46-42+,47-43+;;;;;;
InChIKeyNFTFRLGDZQQQCP-HVFVTMQFSA-G
XLogP-10.81
TPSA491.69 Ų
H-Bond Donors3
H-Bond Acceptors27
Rotatable Bonds16
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001228.40
LogP ≤ 5-10.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze copper;pentasodium;5-[[3-carboxy-4-[[5-[(2,4-disulfonatophenyl)diazenyl]-2-hydroxy-4-oxidophenyl]diazenyl]phenyl]methyl]-2-[[5-[(2,4-disulfonatophenyl)diazenyl]-4-hydroxy-2-oxidophenyl]diazenyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of copper;pentasodium;5-[[3-carboxy-4-[[5-[(2,4-disulfonatophenyl)diazenyl]-2-hydroxy-4-oxidophenyl]diazenyl]phenyl]methyl]-2-[[5-[(2,4-disulfonatophenyl)diazenyl]-4-hydroxy-2-oxidophenyl]diazenyl]benzoate?
The IUPAC name of copper;pentasodium;5-[[3-carboxy-4-[[5-[(2,4-disulfonatophenyl)diazenyl]-2-hydroxy-4-oxidophenyl]diazenyl]phenyl]methyl]-2-[[5-[(2,4-disulfonatophenyl)diazenyl]-4-hydroxy-2-oxidophenyl]diazenyl]benzoate (CID 165361092) is copper;pentasodium;5-[[3-carboxy-4-[[5-[(2,4-disulfonatophenyl)diazenyl]-2-hydroxy-4-oxidophenyl]diazenyl]phenyl]methyl]-2-[[5-[(2,4-disulfonatophenyl)diazenyl]-4-hydroxy-2-oxidophenyl]diazenyl]benzoate.
What is the SMILES notation for copper;pentasodium;5-[[3-carboxy-4-[[5-[(2,4-disulfonatophenyl)diazenyl]-2-hydroxy-4-oxidophenyl]diazenyl]phenyl]methyl]-2-[[5-[(2,4-disulfonatophenyl)diazenyl]-4-hydroxy-2-oxidophenyl]diazenyl]benzoate?
The canonical SMILES for copper;pentasodium;5-[[3-carboxy-4-[[5-[(2,4-disulfonatophenyl)diazenyl]-2-hydroxy-4-oxidophenyl]diazenyl]phenyl]methyl]-2-[[5-[(2,4-disulfonatophenyl)diazenyl]-4-hydroxy-2-oxidophenyl]diazenyl]benzoate is O=C([O-])c1cc(Cc2ccc(/N=N/c3cc(/N=N/c4ccc(S(=O)(=O)[O-])cc4S(=O)(=O)[O-])c([O-])cc3O)c(C(=O)O)c2)ccc1/N=N/c1cc(/N=N/c2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])c(O)cc1[O-].[Cu+2].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of copper;pentasodium;5-[[3-carboxy-4-[[5-[(2,4-disulfonatophenyl)diazenyl]-2-hydroxy-4-oxidophenyl]diazenyl]phenyl]methyl]-2-[[5-[(2,4-disulfonatophenyl)diazenyl]-4-hydroxy-2-oxidophenyl]diazenyl]benzoate?
The InChIKey is NFTFRLGDZQQQCP-HVFVTMQFSA-G. The full InChI is InChI=1S/C39H28N8O20S4.Cu.5Na/c48-32-16-34(50)30(46-42-26-7-3-20(68(56,57)58)12-36(26)70(62,63)64)14-28(32)44-40-24-5-1-18(10-22(24)38(52)53)9-19-2-6-25(23(11-19)39(54)55)41-45-29-15-31(35(51)17-33(29)49)47-43-27-8-4-21(69(59,60)61)13-37(27)71(65,66)67;;;;;;/h1-8,10-17,48-51H,9H2,(H,52,53)(H,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67);;;;;;/q;+2;5*+1/p-7/b44-40+,45-41+,46-42+,47-43+;;;;;;.
What are the key properties of copper;pentasodium;5-[[3-carboxy-4-[[5-[(2,4-disulfonatophenyl)diazenyl]-2-hydroxy-4-oxidophenyl]diazenyl]phenyl]methyl]-2-[[5-[(2,4-disulfonatophenyl)diazenyl]-4-hydroxy-2-oxidophenyl]diazenyl]benzoate?
copper;pentasodium;5-[[3-carboxy-4-[[5-[(2,4-disulfonatophenyl)diazenyl]-2-hydroxy-4-oxidophenyl]diazenyl]phenyl]methyl]-2-[[5-[(2,4-disulfonatophenyl)diazenyl]-4-hydroxy-2-oxidophenyl]diazenyl]benzoate has a molecular weight of 1228.40 g/mol, XLogP of -10.81, 16 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for copper;pentasodium;5-[[3-carboxy-4-[[5-[(2,4-disulfonatophenyl)diazenyl]-2-hydroxy-4-oxidophenyl]diazenyl]phenyl]methyl]-2-[[5-[(2,4-disulfonatophenyl)diazenyl]-4-hydroxy-2-oxidophenyl]diazenyl]benzoate is sourced from PubChem (CID 165361092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).