pentasodium;copper;4-ethylsulfonyl-2-[[5-hydroxy-6-[(2-hydroxybenzene-5-id-1-yl)diazenyl]-2-(sulfonatomethylamino)-7H-naphthalen-7-id-1-yl]diazenyl]benzenesulfonate;hydrogen sulfate;bis(sulfur trioxide)

C25H19CuN5Na5O20S6- — CID 158827105

About pentasodium;copper;4-ethylsulfonyl-2-[[5-hydroxy-6-[(2-hydroxybenzene-5-id-1-yl)diazenyl]-2-(sulfonatomethylamino)-7H-naphthalen-7-id-1-yl]diazenyl]benzenesulfonate;hydrogen sulfate;bis(sulfur trioxide)

pentasodium;copper;4-ethylsulfonyl-2-[[5-hydroxy-6-[(2-hydroxybenzene-5-id-1-yl)diazenyl]-2-(sulfonatomethylamino)-7H-naphthalen-7-id-1-yl]diazenyl]benzenesulfonate;hydrogen sulfate;bis(sulfur trioxide) (PubChem CID 158827105) has the molecular formula C25H19CuN5Na5O20S6- and a molecular weight of 1080.34 g/mol. Its IUPAC name is pentasodium;copper;4-ethylsulfonyl-2-[[5-hydroxy-6-[(2-hydroxybenzene-5-id-1-yl)diazenyl]-2-(sulfonatomethylamino)-7H-naphthalen-7-id-1-yl]diazenyl]benzenesulfonate;hydrogen sulfate;bis(sulfur trioxide).

Molecular Properties

• Compound Name: pentasodium;copper;4-ethylsulfonyl-2-[[5-hydroxy-6-[(2-hydroxybenzene-5-id-1-yl)diazenyl]-2-(sulfonatomethylamino)-7H-naphthalen-7-id-1-yl]diazenyl]benzenesulfonate;hydrogen sulfate;bis(sulfur trioxide)
• PubChem CID: 158827105
• Molecular Formula: C25H19CuN5Na5O20S6-
• Molecular Weight: 1080.34 g/mol
• Exact Mass: 1078.77
• IUPAC Name: pentasodium;copper;4-ethylsulfonyl-2-[[5-hydroxy-6-[(2-hydroxybenzene-5-id-1-yl)diazenyl]-2-(sulfonatomethylamino)-7H-naphthalen-7-id-1-yl]diazenyl]benzenesulfonate;hydrogen sulfate;bis(sulfur trioxide)
• SMILES: O=S(=O)([O-])O.O=S(=O)=O.O=S(=O)=O.[CH2-]CS(=O)(=O)c1ccc(S(=O)(=O)[O-])c(/N=N/c2c(NCS(=O)(=O)[O-])ccc3c(O)c(/N=N\c4c[c-]ccc4O)[c-]cc23)c1.[Cu].[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C25H20N5O10S3.Cu.5Na.H2O4S.2O3S/c1-2-41(33,34)15-7-12-23(43(38,39)40)21(13-15)29-30-24-16-8-11-20(28-27-18-5-3-4-6-22(18)31)25(32)17(16)9-10-19(24)26-14-42(35,36)37;;;;;;;1-5(2,3)4;2*1-4(2)3/h4-10,12-13,26,31-32H,1-2,14H2,(H,35,36,37)(H,38,39,40);;;;;;;(H2,1,2,3,4);;/q-3;;5*+1;;;/p-3/b28-27-,30-29+
• InChIKey: HEOOERGLFIEVJE-CDWWPWHCSA-K
• XLogP: -13.88
• TPSA: 430.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1080.34
LogP ≤ 5	-13.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of pentasodium;copper;4-ethylsulfonyl-2-[[5-hydroxy-6-[(2-hydroxybenzene-5-id-1-yl)diazenyl]-2-(sulfonatomethylamino)-7H-naphthalen-7-id-1-yl]diazenyl]benzenesulfonate;hydrogen sulfate;bis(sulfur trioxide)?

The IUPAC name of pentasodium;copper;4-ethylsulfonyl-2-[[5-hydroxy-6-[(2-hydroxybenzene-5-id-1-yl)diazenyl]-2-(sulfonatomethylamino)-7H-naphthalen-7-id-1-yl]diazenyl]benzenesulfonate;hydrogen sulfate;bis(sulfur trioxide) (CID 158827105) is pentasodium;copper;4-ethylsulfonyl-2-[[5-hydroxy-6-[(2-hydroxybenzene-5-id-1-yl)diazenyl]-2-(sulfonatomethylamino)-7H-naphthalen-7-id-1-yl]diazenyl]benzenesulfonate;hydrogen sulfate;bis(sulfur trioxide).

What is the SMILES notation for pentasodium;copper;4-ethylsulfonyl-2-[[5-hydroxy-6-[(2-hydroxybenzene-5-id-1-yl)diazenyl]-2-(sulfonatomethylamino)-7H-naphthalen-7-id-1-yl]diazenyl]benzenesulfonate;hydrogen sulfate;bis(sulfur trioxide)?

The canonical SMILES for pentasodium;copper;4-ethylsulfonyl-2-[[5-hydroxy-6-[(2-hydroxybenzene-5-id-1-yl)diazenyl]-2-(sulfonatomethylamino)-7H-naphthalen-7-id-1-yl]diazenyl]benzenesulfonate;hydrogen sulfate;bis(sulfur trioxide) is O=S(=O)([O-])O.O=S(=O)=O.O=S(=O)=O.[CH2-]CS(=O)(=O)c1ccc(S(=O)(=O)[O-])c(/N=N/c2c(NCS(=O)(=O)[O-])ccc3c(O)c(/N=N\c4c[c-]ccc4O)[c-]cc23)c1.[Cu].[Na+].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of pentasodium;copper;4-ethylsulfonyl-2-[[5-hydroxy-6-[(2-hydroxybenzene-5-id-1-yl)diazenyl]-2-(sulfonatomethylamino)-7H-naphthalen-7-id-1-yl]diazenyl]benzenesulfonate;hydrogen sulfate;bis(sulfur trioxide)?

The InChIKey is HEOOERGLFIEVJE-CDWWPWHCSA-K. The full InChI is InChI=1S/C25H20N5O10S3.Cu.5Na.H2O4S.2O3S/c1-2-41(33,34)15-7-12-23(43(38,39)40)21(13-15)29-30-24-16-8-11-20(28-27-18-5-3-4-6-22(18)31)25(32)17(16)9-10-19(24)26-14-42(35,36)37;;;;;;;1-5(2,3)4;2*1-4(2)3/h4-10,12-13,26,31-32H,1-2,14H2,(H,35,36,37)(H,38,39,40);;;;;;;(H2,1,2,3,4);;/q-3;;5*+1;;;/p-3/b28-27-,30-29+;;;;;;;;;.

What are the key properties of pentasodium;copper;4-ethylsulfonyl-2-[[5-hydroxy-6-[(2-hydroxybenzene-5-id-1-yl)diazenyl]-2-(sulfonatomethylamino)-7H-naphthalen-7-id-1-yl]diazenyl]benzenesulfonate;hydrogen sulfate;bis(sulfur trioxide)?

pentasodium;copper;4-ethylsulfonyl-2-[[5-hydroxy-6-[(2-hydroxybenzene-5-id-1-yl)diazenyl]-2-(sulfonatomethylamino)-7H-naphthalen-7-id-1-yl]diazenyl]benzenesulfonate;hydrogen sulfate;bis(sulfur trioxide) has a molecular weight of 1080.34 g/mol, XLogP of -13.88, 10 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for pentasodium;copper;4-ethylsulfonyl-2-[[5-hydroxy-6-[(2-hydroxybenzene-5-id-1-yl)diazenyl]-2-(sulfonatomethylamino)-7H-naphthalen-7-id-1-yl]diazenyl]benzenesulfonate;hydrogen sulfate;bis(sulfur trioxide) is sourced from PubChem (CID 158827105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).